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1101093.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/10/1101093.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101093
loop_
_publ_author_name
'Francisco Hueso-Ure\~na'
'Antonio L. Pe\~nas-Chamorro'
'Miguel N. Moreno-Carretero'
'Miguel Quir\'os'
'Juan M. Salas'
_publ_section_title
;
A cobalt(II) complex with the N,N,O-tridentate ligand
6-amino-5-formyl-1,3-dimethyluracilato-benzoyl-hydrazone
;
_journal_name_full 'Journal of Chemical Crystallography'
_journal_page_first 283
_journal_page_last 286
_journal_paper_doi 10.1023/A:1009565600126
_journal_volume 29
_journal_year 1999
_chemical_formula_sum 'C34 H42 Co N12 O8'
_chemical_formula_weight 805.73
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 78.372(6)
_cell_angle_beta 74.585(6)
_cell_angle_gamma 71.113(5)
_cell_formula_units_Z 2
_cell_length_a 9.7368(8)
_cell_length_b 12.3461(11)
_cell_length_c 17.1837(14)
_cell_measurement_temperature 293(2)
_cell_volume 1869.0(3)
_diffrn_ambient_temperature 293(2)
_exptl_crystal_density_diffrn 1.432
_refine_ls_R_factor_obs 0.0446
_refine_ls_wR_factor_obs 0.1140
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
;
_cod_database_code 1101093
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co 0.02600(14) 0.0408(2) 0.02970(14) -0.01115(11) -0.00519(10) -0.00279(11)
N1A 0.0443(10) 0.0424(10) 0.0358(9) -0.0072(8) -0.0051(8) -0.0054(8)
C1A 0.063(2) 0.0406(12) 0.0545(15) -0.0079(11) -0.0027(12) -0.0050(12)
C2A 0.0482(13) 0.0501(13) 0.0365(11) -0.0034(10) -0.0096(10) -0.0123(11)
O2A 0.0732(14) 0.0553(11) 0.0583(11) -0.0032(9) 0.0043(10) -0.0208(10)
N3A 0.0392(10) 0.0544(11) 0.0376(9) -0.0101(8) -0.0009(8) -0.0118(9)
C3A 0.0509(15) 0.067(2) 0.0527(15) -0.0119(13) 0.0093(12) -0.0219(13)
C4A 0.0349(11) 0.0512(12) 0.0322(10) -0.0101(9) -0.0072(8) -0.0077(9)
O4A 0.0440(9) 0.0560(10) 0.0447(9) -0.0188(8) 0.0060(7) -0.0079(8)
C5A 0.0337(10) 0.0448(11) 0.0313(10) -0.0103(8) -0.0057(8) -0.0056(9)
C51A 0.0313(10) 0.0441(11) 0.0329(10) -0.0140(8) -0.0053(8) -0.0019(8)
N51A 0.0304(8) 0.0412(9) 0.0330(8) -0.0119(7) -0.0061(7) -0.0048(7)
N52A 0.0395(10) 0.0408(10) 0.0411(10) -0.0153(8) -0.0034(8) -0.0069(8)
C52A 0.0285(9) 0.0438(11) 0.0381(10) -0.0096(9) -0.0084(8) -0.0040(8)
O52A 0.0342(7) 0.0434(8) 0.0347(7) -0.0108(6) -0.0047(6) -0.0050(6)
C1F 0.0318(10) 0.0434(11) 0.0412(11) -0.0078(9) -0.0076(9) -0.0037(9)
C2F 0.0569(15) 0.0504(14) 0.0417(12) -0.0133(10) -0.0032(11) -0.0105(12)
C3F 0.071(2) 0.0483(14) 0.060(2) -0.0197(12) -0.0034(14) -0.0138(13)
C4F 0.072(2) 0.0443(14) 0.060(2) -0.0067(12) -0.0031(14) -0.0143(13)
C5F 0.067(2) 0.0571(15) 0.0429(13) -0.0016(11) -0.0058(12) -0.0182(13)
C6F 0.0478(13) 0.0521(13) 0.0407(12) -0.0118(10) -0.0069(10) -0.0101(11)
C6A 0.0327(10) 0.0440(11) 0.0310(9) -0.0083(8) -0.0097(8) -0.0047(9)
N6A 0.0360(9) 0.0394(9) 0.0375(9) -0.0125(7) -0.0023(7) -0.0038(7)
N1B 0.0300(9) 0.0502(11) 0.0395(9) -0.0113(8) -0.0097(7) -0.0015(8)
C1B 0.0422(14) 0.101(2) 0.058(2) -0.035(2) -0.0233(12) 0.0039(14)
C2B 0.0327(11) 0.0476(12) 0.0497(13) -0.0059(10) -0.0092(9) -0.0028(9)
O2B 0.0338(9) 0.0831(14) 0.0721(13) -0.0189(11) -0.0208(9) 0.0016(9)
N3B 0.0292(9) 0.0576(12) 0.0509(11) -0.0175(9) -0.0034(8) 0.0018(8)
C3B 0.0338(13) 0.084(2) 0.077(2) -0.033(2) 0.0006(13) 0.0062(13)
C4B 0.0360(12) 0.0614(15) 0.0482(13) -0.0220(11) -0.0049(10) -0.0005(11)
O4B 0.0486(11) 0.121(2) 0.0760(14) -0.0669(14) -0.0096(10) 0.0090(12)
C5B 0.0298(10) 0.0468(12) 0.0361(10) -0.0127(9) -0.0042(8) -0.0026(9)
C51B 0.0352(10) 0.0443(11) 0.0319(10) -0.0147(8) -0.0036(8) -0.0061(9)
N51B 0.0283(8) 0.0464(10) 0.0314(8) -0.0114(7) -0.0083(7) -0.0056(7)
N52B 0.0321(9) 0.0548(11) 0.0359(9) -0.0156(8) -0.0106(7) -0.0078(8)
O52B 0.0299(7) 0.0511(9) 0.0409(8) -0.0138(7) -0.0092(6) -0.0034(6)
C52B 0.0320(10) 0.0459(12) 0.0363(10) -0.0045(9) -0.0096(8) -0.0101(9)
C1G 0.0332(10) 0.0465(12) 0.0444(11) 0.0003(9) -0.0137(9) -0.0139(9)
C2G 0.0339(12) 0.067(2) 0.0552(14) -0.0057(12) -0.0099(10) -0.0111(11)
C3G 0.0330(13) 0.083(2) 0.081(2) -0.005(2) -0.0178(13) -0.0105(13)
C4G 0.0451(15) 0.081(2) 0.091(2) -0.001(2) -0.039(2) -0.0208(14)
C5G 0.060(2) 0.074(2) 0.070(2) -0.0034(14) -0.0343(15) -0.0278(15)
C6G 0.0411(12) 0.0601(15) 0.0539(14) -0.0073(11) -0.0181(11) -0.0149(11)
C6B 0.0273(9) 0.0382(10) 0.0344(10) -0.0056(8) -0.0066(8) -0.0045(8)
N6B 0.0298(8) 0.0433(9) 0.0315(8) -0.0120(7) -0.0076(7) -0.0030(7)
C1D 0.067(2) 0.079(2) 0.074(2) -0.015(2) -0.027(2) -0.018(2)
O1D 0.0811(15) 0.0730(13) 0.0554(11) -0.0237(10) -0.0061(11) -0.0228(11)
N1D 0.0558(14) 0.074(2) 0.0637(14) -0.0297(12) -0.0137(11) -0.0098(12)
C2D 0.087(3) 0.122(4) 0.139(4) -0.048(3) -0.051(3) -0.022(3)
C3D 0.109(4) 0.212(7) 0.156(5) -0.119(5) 0.014(4) -0.020(4)
C1E 0.124(5) 0.086(3) 0.167(5) 0.001(3) -0.007(4) -0.040(3)
O1E 0.252(6) 0.115(3) 0.237(6) 0.059(4) -0.090(5) -0.069(4)
N1E 0.094(3) 0.079(2) 0.127(3) -0.016(2) -0.001(2) -0.033(2)
C2E 0.176(7) 0.099(4) 0.273(10) 0.024(5) -0.085(7) -0.033(4)
C3E 0.175(7) 0.282(11) 0.267(11) -0.020(9) 0.005(7) -0.167(8)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Co Co 0.35173(3) 0.04190(2) 0.23607(2) 0.03303(9) Uani 1 d . .
N1A N 0.5507(2) 0.2621(2) 0.06076(11) 0.0430(4) Uani 1 d . .
C1A C 0.4684(3) 0.3729(2) 0.0922(2) 0.0568(7) Uani 1 d . .
H11A H 0.4878(17) 0.3706(6) 0.1446(6) 0.068 Uiso 1 d R .
H12A H 0.3639(4) 0.3859(8) 0.0974(11) 0.068 Uiso 1 d R .
H13A H 0.4997(16) 0.4344(3) 0.0554(6) 0.068 Uiso 1 d R .
C2A C 0.6735(3) 0.2619(2) -0.00263(14) 0.0456(5) Uani 1 d . .
O2A O 0.7081(2) 0.3504(2) -0.03176(12) 0.0660(5) Uani 1 d . .
N3A N 0.7538(2) 0.1574(2) -0.02927(11) 0.0450(4) Uani 1 d . .
C3A C 0.8876(3) 0.1542(3) -0.0948(2) 0.0592(7) Uani 1 d . .
H31A H 0.8779(9) 0.1257(15) -0.1405(5) 0.071 Uiso 1 d R .
H32A H 0.9733(4) 0.1040(13) -0.0754(4) 0.071 Uiso 1 d R .
H33A H 0.8988(12) 0.2305(4) -0.1111(8) 0.071 Uiso 1 d R .
C4A C 0.7144(2) 0.0548(2) -0.00186(13) 0.0399(5) Uani 1 d . .
O4A O 0.7889(2) -0.0317(2) -0.03489(10) 0.0511(4) Uani 1 d . .
C5A C 0.5889(2) 0.0587(2) 0.06506(12) 0.0375(4) Uani 1 d . .
C51A C 0.5447(2) -0.0433(2) 0.09267(12) 0.0373(4) Uani 1 d . .
H51A H 0.5928(2) -0.1052(2) 0.06286(12) 0.045 Uiso 1 d R .
N51A N 0.4423(2) -0.0570(2) 0.15634(10) 0.0353(4) Uani 1 d . .
N52A N 0.4166(2) -0.1655(2) 0.17776(11) 0.0412(4) Uani 1 d . .
H52A H 0.4446(2) -0.2180(2) 0.14613(11) 0.049 Uiso 1 d R .
C52A C 0.3437(2) -0.1746(2) 0.25318(13) 0.0375(4) Uani 1 d . .
O52A O 0.3017(2) -0.09235(13) 0.29941(9) 0.0386(3) Uani 1 d . .
C1F C 0.3080(2) -0.2849(2) 0.28884(14) 0.0403(5) Uani 1 d . .
C2F C 0.3184(3) -0.3652(2) 0.2398(2) 0.0513(6) Uani 1 d . .
H2F H 0.3488(3) -0.3501(2) 0.1836(2) 0.062 Uiso 1 d R .
C3F C 0.2835(3) -0.4670(2) 0.2735(2) 0.0608(7) Uani 1 d . .
H3F H 0.2882(3) -0.5191(2) 0.2399(2) 0.073 Uiso 1 d R .
C4F C 0.2430(4) -0.4920(2) 0.3572(2) 0.0615(7) Uani 1 d . .
H4F H 0.2225(4) -0.5616(2) 0.3800(2) 0.074 Uiso 1 d R .
C5F C 0.2321(3) -0.4129(2) 0.4065(2) 0.0574(6) Uani 1 d . .
H5F H 0.2041(3) -0.4293(2) 0.4627(2) 0.069 Uiso 1 d R .
C6F C 0.2624(3) -0.3097(2) 0.37314(15) 0.0476(5) Uani 1 d . .
H6F H 0.2528(3) -0.2563(2) 0.40687(15) 0.057 Uiso 1 d R .
C6A C 0.5131(2) 0.1626(2) 0.10014(12) 0.0364(4) Uani 1 d . .
N6A N 0.4086(2) 0.1670(2) 0.16672(11) 0.0394(4) Uani 1 d . .
H6A H 0.3604(2) 0.2346(2) 0.18043(11) 0.047 Uiso 1 d R .
N1B N -0.0915(2) 0.1917(2) 0.21935(11) 0.0411(4) Uani 1 d . .
C1B C -0.0924(3) 0.1540(3) 0.1446(2) 0.0668(9) Uani 1 d . .
H11B H -0.0650(22) 0.0712(3) 0.1505(5) 0.080 Uiso 1 d R .
H12B H -0.0228(17) 0.1812(15) 0.1003(3) 0.080 Uiso 1 d R .
H13B H -0.1903(7) 0.1848(15) 0.1335(7) 0.080 Uiso 1 d R .
C2B C -0.2290(3) 0.2550(2) 0.25980(15) 0.0455(5) Uani 1 d . .
O2B O -0.3405(2) 0.2728(2) 0.23500(13) 0.0643(5) Uani 1 d . .
N3B N -0.2325(2) 0.2965(2) 0.32875(13) 0.0489(5) Uani 1 d . .
C3B C -0.3789(3) 0.3649(3) 0.3701(2) 0.0700(9) Uani 1 d . .
H31B H -0.4160(11) 0.4318(10) 0.3338(5) 0.084 Uiso 1 d R .
H32B H -0.3686(5) 0.3887(16) 0.4177(7) 0.084 Uiso 1 d R .
H33B H -0.4471(7) 0.3191(6) 0.3859(11) 0.084 Uiso 1 d R .
C4B C -0.1093(3) 0.2781(2) 0.3612(2) 0.0505(6) Uani 1 d . .
O4B O -0.1242(2) 0.3192(2) 0.42311(14) 0.0827(8) Uani 1 d . .
C5B C 0.0289(2) 0.2071(2) 0.31972(13) 0.0391(5) Uani 1 d . .
C51B C 0.1506(2) 0.1885(2) 0.35455(12) 0.0377(4) Uani 1 d . .
H51B H 0.1356(2) 0.2230(2) 0.40068(12) 0.045 Uiso 1 d R .
N51B N 0.2836(2) 0.1257(2) 0.32568(10) 0.0353(4) Uani 1 d . .
N52B N 0.3980(2) 0.1138(2) 0.36379(11) 0.0400(4) Uani 1 d . .
H52B H 0.3858(2) 0.1493(2) 0.40443(11) 0.048 Uiso 1 d R .
O52B O 0.5371(2) -0.00551(14) 0.27210(9) 0.0412(3) Uani 1 d . .
C52B C 0.5273(2) 0.0432(2) 0.33237(13) 0.0380(4) Uani 1 d . .
C1G C 0.6592(2) 0.0204(2) 0.36662(14) 0.0406(5) Uani 1 d . .
C2G C 0.7946(3) -0.0412(2) 0.3235(2) 0.0532(6) Uani 1 d . .
H2G H 0.8000(3) -0.0654(2) 0.2747(2) 0.064 Uiso 1 d R .
C3G C 0.9215(3) -0.0667(3) 0.3533(2) 0.0670(8) Uani 1 d . .
H3G H 1.0127(3) -0.1063(3) 0.3238(2) 0.080 Uiso 1 d R .
C4G C 0.9135(3) -0.0336(3) 0.4262(2) 0.0687(8) Uani 1 d . .
H4G H 0.9990(3) -0.0528(3) 0.4465(2) 0.082 Uiso 1 d R .
C5G C 0.7805(3) 0.0273(3) 0.4696(2) 0.0627(7) Uani 1 d . .
H5G H 0.7766(3) 0.0504(3) 0.5186(2) 0.075 Uiso 1 d R .
C6G C 0.6515(3) 0.0548(2) 0.4403(2) 0.0500(6) Uani 1 d . .
H6G H 0.5610(3) 0.0956(2) 0.4697(2) 0.060 Uiso 1 d R .
C6B C 0.0392(2) 0.1625(2) 0.24757(12) 0.0344(4) Uani 1 d . .
N6B N 0.1623(2) 0.0961(2) 0.20839(10) 0.0354(4) Uani 1 d . .
H6B H 0.1566(2) 0.0743(2) 0.16513(10) 0.043 Uiso 1 d R .
C1D C 0.2213(4) 0.2880(3) 0.5464(2) 0.0710(8) Uani 1 d . .
H1D H 0.1225(4) 0.2991(3) 0.5456(2) 0.085 Uiso 1 d R .
O1D O 0.3161(3) 0.2473(2) 0.48948(12) 0.0691(6) Uani 1 d . .
N1D N 0.2487(3) 0.3173(2) 0.6095(2) 0.0635(6) Uani 1 d . .
C2D C 0.3981(5) 0.2987(4) 0.6154(3) 0.1078(15) Uani 1 d . .
H21D H 0.4065(9) 0.2734(24) 0.6710(4) 0.129 Uiso 1 d R .
H22D H 0.4248(12) 0.3694(8) 0.5971(17) 0.129 Uiso 1 d R .
H23D H 0.4635(6) 0.2407(19) 0.5821(15) 0.129 Uiso 1 d R .
C3D C 0.1317(6) 0.3620(6) 0.6765(4) 0.160(3) Uani 1 d . .
H31D H 0.1223(35) 0.4420(12) 0.6760(17) 0.192 Uiso 1 d R .
H32D H 0.1554(25) 0.3193(26) 0.7268(4) 0.192 Uiso 1 d R .
H33D H 0.0396(11) 0.3544(37) 0.6713(16) 0.192 Uiso 1 d R .
C1E C -0.0148(7) 0.4888(5) -0.1205(4) 0.131(2) Uani 1 d . .
H1E H -0.0889(7) 0.4518(5) -0.1011(4) 0.157 Uiso 1 d R .
O1E O -0.0468(7) 0.5794(4) -0.1592(4) 0.202(2) Uani 1 d . .
N1E N 0.1185(5) 0.4318(3) -0.1009(3) 0.1019(11) Uani 1 d . .
C2E C 0.1323(9) 0.3244(5) -0.0516(5) 0.184(3) Uani 1 d . .
H21E H 0.1889(52) 0.3191(19) -0.0122(22) 0.221 Uiso 1 d R .
H22E H 0.1822(54) 0.2633(5) -0.0849(7) 0.221 Uiso 1 d R .
H23E H 0.0353(9) 0.3176(20) -0.0240(26) 0.221 Uiso 1 d R .
C3E C 0.2405(9) 0.4739(9) -0.1285(6) 0.229(5) Uani 1 d . .
H31E H 0.3287(13) 0.4129(17) -0.1211(38) 0.275 Uiso 1 d R .
H32E H 0.2290(36) 0.5350(40) -0.0983(29) 0.275 Uiso 1 d R .
H33E H 0.2488(44) 0.5030(54) -0.1852(12) 0.275 Uiso 1 d R .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co N51A 1.866(2) . ?
Co N51B 1.880(2) . ?
Co N6A 1.890(2) . ?
Co N6B 1.902(2) . ?
Co O52A 1.919(2) . ?
Co O52B 1.9362(15) . ?
N1A C2A 1.387(3) . ?
N1A C6A 1.387(3) . ?
N1A C1A 1.471(3) . ?
C2A O2A 1.219(3) . ?
C2A N3A 1.371(3) . ?
N3A C4A 1.398(3) . ?
N3A C3A 1.473(3) . ?
C4A O4A 1.230(3) . ?
C4A C5A 1.433(3) . ?
C5A C51A 1.414(3) . ?
C5A C6A 1.420(3) . ?
C51A N51A 1.294(3) . ?
N51A N52A 1.400(3) . ?
N52A C52A 1.304(3) . ?
C52A O52A 1.309(3) . ?
C52A C1F 1.486(3) . ?
C1F C2F 1.388(3) . ?
C1F C6F 1.399(3) . ?
C2F C3F 1.382(4) . ?
C3F C4F 1.385(4) . ?
C4F C5F 1.379(4) . ?
C5F C6F 1.378(4) . ?
C6A N6A 1.311(3) . ?
N1B C2B 1.391(3) . ?
N1B C6B 1.394(3) . ?
N1B C1B 1.456(3) . ?
C2B O2B 1.210(3) . ?
C2B N3B 1.371(3) . ?
N3B C4B 1.389(3) . ?
N3B C3B 1.475(3) . ?
C4B O4B 1.224(3) . ?
C4B C5B 1.438(3) . ?
C5B C51B 1.400(3) . ?
C5B C6B 1.423(3) . ?
C51B N51B 1.299(3) . ?
N51B N52B 1.391(2) . ?
N52B C52B 1.324(3) . ?
N52B O1D 2.773(3) . ?
O52B C52B 1.267(3) . ?
C52B C1G 1.475(3) . ?
C1G C2G 1.387(3) . ?
C1G C6G 1.391(3) . ?
C2G C3G 1.381(4) . ?
C3G C4G 1.368(5) . ?
C4G C5G 1.371(4) . ?
C5G C6G 1.392(3) . ?
C6B N6B 1.311(3) . ?
C1D O1D 1.216(4) . ?
C1D N1D 1.323(4) . ?
N1D C2D 1.426(4) . ?
N1D C3D 1.442(5) . ?
C1E O1E 1.173(6) . ?
C1E N1E 1.356(7) . ?
N1E C3E 1.382(7) . ?
N1E C2E 1.409(7) . ?
|
1101094.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/10/1101094.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101094
loop_
_publ_author_name
'Raj Pal Sharma'
'Ritu Bala'
'Rajni Sharma'
'Paloth Venugopalan'
'Juan M. Salas'
'Miguel Quir\'os'
_publ_section_title
;
Second sphere coordination in anion binding: Synthesis, spectroscopic
characterization and single crystal X-ray structure determination of
hexaamminecobalt(III) dichloride tetrafluoroborate
;
_journal_name_full 'Journal of Fluorine Chemistry'
_journal_page_first 1543
_journal_page_last 1548
_journal_paper_doi 10.1016/j.jfluchem.2005.09.002
_journal_volume 126
_journal_year 2005
_chemical_formula_moiety 'Co H18 N6 3+, B F4 1-, 2 (Cl 1-)'
_chemical_formula_sum 'B Cl2 Co F4 H18 N6'
_chemical_formula_weight 318.84
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_cell_angle_alpha 90.00
_cell_angle_beta 109.511(1)
_cell_angle_gamma 90.00
_cell_formula_units_Z 4
_cell_length_a 13.4973(9)
_cell_length_b 7.4289(5)
_cell_length_c 12.1669(8)
_cell_measurement_temperature 298(2)
_cell_volume 1149.92(13)
_diffrn_ambient_temperature 298(2)
_exptl_crystal_density_diffrn 1.842
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_database_code 1101094
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.5000 0.5000 0.5000 0.01759(12) Uani 1 2 d S . .
N1 N 0.55474(14) 0.2806(2) 0.45242(15) 0.0321(4) Uani 1 1 d . . .
H11 H 0.5016 0.2159 0.4061 0.038 Uiso 1 1 calc R . .
H12 H 0.5891 0.2162 0.5153 0.038 Uiso 1 1 calc R . .
H13 H 0.5984 0.3096 0.4142 0.038 Uiso 1 1 calc R . .
N2 N 0.49441(14) 0.6142(2) 0.35318(14) 0.0292(4) Uani 1 1 d . . .
H21 H 0.4911 0.7332 0.3600 0.035 Uiso 1 1 calc R . .
H22 H 0.4377 0.5760 0.2962 0.035 Uiso 1 1 calc R . .
H23 H 0.5518 0.5855 0.3365 0.035 Uiso 1 1 calc R . .
N3 N 0.35487(13) 0.4120(2) 0.42702(15) 0.0298(4) Uani 1 1 d . . .
H31 H 0.3099 0.4953 0.4340 0.036 Uiso 1 1 d R . .
H32 H 0.3461 0.3113 0.4623 0.036 Uiso 1 1 d R . .
H33 H 0.3431 0.3898 0.3519 0.036 Uiso 1 1 d R . .
Co2 Co 0.0000 0.5000 0.0000 0.01902(12) Uani 1 2 d S . .
N4 N 0.09115(18) 0.6748(3) 0.1064(2) 0.0515(6) Uani 1 1 d . . .
H41 H 0.1424 0.7073 0.0797 0.062 Uiso 1 1 d R . .
H42 H 0.1189 0.6255 0.1767 0.062 Uiso 1 1 d R . .
H43 H 0.0537 0.7713 0.1112 0.062 Uiso 1 1 d R . .
N5 N 0.08421(16) 0.3064(3) 0.0943(2) 0.0482(6) Uani 1 1 d . . .
H51 H 0.0437 0.2106 0.0908 0.058 Uiso 1 1 d R . .
H52 H 0.1116 0.3429 0.1680 0.058 Uiso 1 1 d R . .
H53 H 0.1358 0.2775 0.0672 0.058 Uiso 1 1 d R . .
N6 N -0.09212(19) 0.4904(4) 0.0930(2) 0.0563(7) Uani 1 1 d . . .
H61 H -0.1396 0.5782 0.0709 0.068 Uiso 1 1 d R . .
H62 H -0.0544 0.5041 0.1680 0.068 Uiso 1 1 d R . .
H63 H -0.1247 0.3844 0.0825 0.068 Uiso 1 1 d R . .
Cl1 Cl 0.08587(5) 0.49858(7) 0.36954(6) 0.04041(16) Uani 1 1 d . . .
Cl2 Cl 0.32731(4) 0.42541(7) 0.12141(5) 0.03527(15) Uani 1 1 d . . .
B B 0.7030(2) 0.4557(3) 0.2305(2) 0.0316(5) Uani 1 1 d . . .
F1 F 0.60066(13) 0.50620(19) 0.16362(18) 0.0555(5) Uani 1 1 d . . .
F2 F 0.72577(11) 0.29753(19) 0.18286(13) 0.0481(4) Uani 1 1 d . . .
F3 F 0.77075(13) 0.5889(2) 0.22495(15) 0.0543(4) Uani 1 1 d . . .
F4 F 0.70607(15) 0.4270(3) 0.34368(15) 0.0607(5) Uani 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.0179(2) 0.0163(2) 0.0189(2) -0.00073(11) 0.00661(15) -0.00023(11)
N1 0.0360(9) 0.0258(8) 0.0366(9) -0.0043(7) 0.0149(8) 0.0032(7)
N2 0.0321(9) 0.0300(9) 0.0264(8) 0.0037(7) 0.0110(7) -0.0007(7)
N3 0.0238(8) 0.0313(9) 0.0322(9) -0.0003(7) 0.0064(7) -0.0045(6)
Co2 0.0163(2) 0.0208(2) 0.0202(2) 0.00049(11) 0.00637(15) -0.00022(11)
N4 0.0396(11) 0.0466(12) 0.0578(14) -0.0188(11) 0.0025(10) -0.0083(10)
N5 0.0274(9) 0.0427(12) 0.0675(14) 0.0244(11) 0.0065(9) 0.0034(8)
N6 0.0327(12) 0.105(2) 0.0370(12) 0.0091(11) 0.0193(10) 0.0073(11)
Cl1 0.0435(3) 0.0391(3) 0.0412(3) 0.0022(2) 0.0176(3) 0.0035(2)
Cl2 0.0282(3) 0.0338(3) 0.0423(3) -0.0032(2) 0.0097(2) -0.00138(19)
B 0.0280(12) 0.0282(11) 0.0394(13) -0.0034(10) 0.0122(10) -0.0005(9)
F1 0.0349(9) 0.0496(10) 0.0722(12) -0.0008(7) 0.0048(8) 0.0125(6)
F2 0.0455(8) 0.0365(7) 0.0561(9) -0.0112(6) 0.0089(7) 0.0100(6)
F3 0.0561(9) 0.0516(10) 0.0667(10) -0.0201(8) 0.0357(8) -0.0247(7)
F4 0.0750(12) 0.0657(11) 0.0524(10) 0.0126(8) 0.0361(9) 0.0107(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 1.9556(17) 3_666 ?
Co1 N1 1.9556(16) . ?
Co1 N2 1.9563(16) . ?
Co1 N2 1.9563(16) 3_666 ?
Co1 N3 1.9725(16) 3_666 ?
Co1 N3 1.9725(16) . ?
N1 H11 0.8900 . ?
N1 H12 0.8900 . ?
N1 H13 0.8900 . ?
N2 H21 0.8900 . ?
N2 H22 0.8900 . ?
N2 H23 0.8900 . ?
N3 H31 0.8900 . ?
N3 H32 0.8900 . ?
N3 H33 0.8899 . ?
Co2 N6 1.942(2) 3_565 ?
Co2 N6 1.942(2) . ?
Co2 N5 1.9508(19) . ?
Co2 N5 1.9508(19) 3_565 ?
Co2 N4 1.952(2) 3_565 ?
Co2 N4 1.952(2) . ?
N4 H41 0.8899 . ?
N4 H42 0.8900 . ?
N4 H43 0.8900 . ?
N5 H51 0.8900 . ?
N5 H52 0.8900 . ?
N5 H53 0.8900 . ?
N6 H61 0.8901 . ?
N6 H62 0.8901 . ?
N6 H63 0.8901 . ?
B F3 1.364(3) . ?
B F4 1.381(3) . ?
B F2 1.389(3) . ?
B F1 1.400(3) . ?
|
1101095.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/10/1101095.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101095
loop_
_publ_author_name
'Francisco Hueso-Ure\~na'
'Antonio L. Pe\~nas-Chamorro'
'Miguel N. Moreno-Carretero'
'Miguel Quir\'os'
'Juan M. Salas'
_publ_section_title
;
Synthesis, spectral and XRD studies on three O-nitrito-complexes
with new N,N,O-tridentate Schiff bases derived from
6-amino-5-formyl-1,3-dimethyluracil and semicarbazide,
acetylhydrazine and benzoylhydrazine
;
_journal_name_full Polyhedron
_journal_page_first 351
_journal_page_last 360
_journal_paper_doi 10.1016/S0277-5387(98)00303-9
_journal_volume 18
_journal_year 1999
_chemical_formula_sum 'C8 H11 Cu N7 O5'
_chemical_formula_weight 348.78
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_cell_angle_alpha 90.00
_cell_angle_beta 97.482(10)
_cell_angle_gamma 90.00
_cell_formula_units_Z 4
_cell_length_a 6.9193(7)
_cell_length_b 11.8361(8)
_cell_length_c 15.259(2)
_cell_measurement_temperature 293(2)
_cell_volume 1239.0(2)
_diffrn_ambient_temperature 293(2)
_exptl_crystal_density_diffrn 1.870
_refine_ls_R_factor_obs 0.0347
_refine_ls_wR_factor_obs 0.0971
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_database_code 1101095
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu 0.0407(2) 0.02005(13) 0.02249(13) -0.00029(8) 0.00496(10) 0.00606(9)
N1 0.0383(9) 0.0223(8) 0.0283(8) 0.0014(6) 0.0004(7) 0.0049(7)
C1 0.065(2) 0.0327(11) 0.0288(10) 0.0006(9) -0.0037(11) 0.0103(11)
C2 0.0355(11) 0.0225(9) 0.0424(12) 0.0012(8) 0.0012(9) 0.0031(8)
O2 0.0676(13) 0.0294(8) 0.0472(11) 0.0077(8) -0.0066(9) 0.0113(9)
N3 0.0484(11) 0.0171(8) 0.0413(10) -0.0018(7) 0.0021(8) 0.0036(7)
C3 0.072(2) 0.0190(10) 0.059(2) -0.0042(10) 0.0019(14) 0.0084(11)
C4 0.0464(13) 0.0201(9) 0.0369(11) -0.0017(8) 0.0079(9) -0.0007(8)
O4 0.107(2) 0.0253(8) 0.0398(10) -0.0085(7) 0.0064(11) 0.0062(10)
C5 0.0325(9) 0.0192(8) 0.0290(9) -0.0022(7) 0.0055(7) 0.0011(7)
C51 0.0367(10) 0.0216(8) 0.0263(9) -0.0021(7) 0.0060(8) -0.0009(8)
N51 0.0371(9) 0.0218(7) 0.0225(7) 0.0011(6) 0.0037(6) 0.0023(7)
N52 0.0560(12) 0.0233(8) 0.0226(8) 0.0006(6) 0.0042(8) 0.0062(8)
C52 0.0413(11) 0.0243(9) 0.0262(9) 0.0017(7) 0.0059(8) 0.0034(8)
O52 0.0562(10) 0.0245(7) 0.0255(7) 0.0004(6) 0.0072(7) 0.0091(7)
N53 0.077(2) 0.0282(9) 0.0249(9) 0.0025(7) 0.0068(9) 0.0157(10)
C6 0.0296(9) 0.0204(8) 0.0274(9) 0.0004(7) 0.0021(7) 0.0020(7)
N6 0.0476(11) 0.0215(8) 0.0251(8) -0.0015(6) 0.0012(7) 0.0076(7)
N1N 0.070(2) 0.0316(10) 0.0353(10) -0.0002(8) 0.0061(10) 0.0074(10)
O1N 0.0642(11) 0.0264(7) 0.0261(7) -0.0015(6) 0.0058(7) 0.0142(8)
O2N 0.0788(13) 0.0258(7) 0.0260(7) -0.0019(6) 0.0069(8) 0.0121(8)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Cu Cu 0.17464(4) 0.18451(2) 0.04012(2) 0.02767(9) Uani 1 d . .
N1 N 0.3858(3) -0.1153(2) 0.16500(12) 0.0300(4) Uani 1 d . .
C1 C 0.4120(4) -0.0773(2) 0.2572(2) 0.0432(6) Uani 1 d . .
H11 H 0.4504(29) -0.1402(4) 0.2952(2) 0.052 Uiso 1 d R .
H12 H 0.2919(9) -0.0465(16) 0.2718(4) 0.052 Uiso 1 d R .
H13 H 0.5115(21) -0.0204(13) 0.2649(3) 0.052 Uiso 1 d R .
C2 C 0.4292(3) -0.2280(2) 0.1508(2) 0.0338(4) Uani 1 d . .
O2 O 0.4914(3) -0.2910(2) 0.21054(14) 0.0493(5) Uani 1 d . .
N3 N 0.3995(3) -0.2653(2) 0.06419(14) 0.0360(4) Uani 1 d . .
C3 C 0.4359(5) -0.3852(2) 0.0490(2) 0.0505(7) Uani 1 d . .
H31 H 0.4324(31) -0.3985(4) -0.0133(2) 0.061 Uiso 1 d R .
H32 H 0.3375(18) -0.4301(2) 0.0713(13) 0.061 Uiso 1 d R .
H33 H 0.5618(14) -0.4056(5) 0.0789(12) 0.061 Uiso 1 d R .
C4 C 0.3283(4) -0.1987(2) -0.0085(2) 0.0342(5) Uani 1 d . .
O4 O 0.3062(4) -0.2410(2) -0.08247(13) 0.0576(6) Uani 1 d . .
C5 C 0.2868(3) -0.0830(2) 0.00996(14) 0.0268(4) Uani 1 d . .
C51 C 0.2272(3) -0.0157(2) -0.06479(14) 0.0280(4) Uani 1 d . .
H51 H 0.2184(3) -0.0499(2) -0.12007(14) 0.034 Uiso 1 d R .
N51 N 0.1838(3) 0.09103(14) -0.06160(11) 0.0271(3) Uani 1 d . .
N52 N 0.1272(3) 0.1485(2) -0.13972(12) 0.0341(4) Uani 1 d D .
H52 H 0.1153(44) 0.1175(25) -0.1935(13) 0.041 Uiso 1 d D .
C52 C 0.0768(3) 0.2573(2) -0.12859(14) 0.0305(4) Uani 1 d . .
O52 O 0.0844(3) 0.29685(13) -0.05136(10) 0.0352(4) Uani 1 d . .
N53 N 0.0184(4) 0.3183(2) -0.19993(13) 0.0434(5) Uani 1 d . .
H53 H -0.0158(4) 0.3875(2) -0.19447(13) 0.052 Uiso 1 d R .
H54 H 0.0148(4) 0.2888(2) -0.25163(13) 0.052 Uiso 1 d R .
C6 C 0.3147(3) -0.0407(2) 0.09813(13) 0.0259(4) Uani 1 d . .
N6 N 0.2773(3) 0.06502(15) 0.11779(12) 0.0317(4) Uani 1 d D .
H6 H 0.3170(40) 0.0851(25) 0.1734(13) 0.038 Uiso 1 d D .
N1N N 0.0924(4) 0.3861(2) 0.13044(15) 0.0458(5) Uani 1 d . .
O1N O 0.1462(3) 0.28366(15) 0.13745(11) 0.0389(4) Uani 1 d . .
O2N O 0.0761(3) 0.44787(14) 0.19442(11) 0.0435(4) Uani 1 d . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu N51 1.914(2) . ?
Cu N6 1.921(2) . ?
Cu O1N 1.923(2) . ?
Cu O52 1.970(2) . ?
N1 C6 1.389(3) . ?
N1 C2 1.391(3) . ?
N1 C1 1.465(3) . ?
C2 O2 1.212(3) . ?
C2 N3 1.383(3) . ?
N3 C4 1.397(3) . ?
N3 C3 1.465(3) . ?
C4 O4 1.226(3) . ?
C4 C5 1.435(3) . ?
C5 C51 1.408(3) . ?
C5 C6 1.425(3) . ?
C51 N51 1.301(3) . ?
N51 N52 1.384(2) . ?
N52 C52 1.351(3) . ?
N52 O2N 2.756(3) 4_565 ?
C52 O52 1.263(3) . ?
C52 N53 1.324(3) . ?
N53 O2N 2.848(3) 3_565 ?
N53 O1N 2.994(3) 4_565 ?
C6 N6 1.321(2) . ?
N1N O2N 1.236(3) . ?
N1N O1N 1.269(3) . ?
|
1101096.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/10/1101096.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101096
loop_
_publ_author_name
'Francisco Hueso-Ure\~na'
'Antonio L. Pe\~nas-Chamorro'
'Miguel N. Moreno-Carretero'
'Miguel Quir\'os'
'Juan M. Salas'
_publ_section_title
;
Synthesis, spectral and XRD studies on three O-nitrito-complexes
with new N,N,O-tridentate Schiff bases derived from
6-amino-5-formyl-1,3-dimethyluracil and semicarbazide,
acetylhydrazine and benzoylhydrazine
;
_journal_name_full Polyhedron
_journal_page_first 351
_journal_page_last 360
_journal_paper_doi 10.1016/S0277-5387(98)00303-9
_journal_volume 18
_journal_year 1999
_chemical_formula_sum 'C9 H14 Cu N6 O6'
_chemical_formula_weight 365.80
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_cell_angle_alpha 90.00
_cell_angle_beta 93.981(9)
_cell_angle_gamma 90.00
_cell_formula_units_Z 4
_cell_length_a 5.2910(5)
_cell_length_b 12.0171(9)
_cell_length_c 21.792(2)
_cell_measurement_temperature 293(2)
_cell_volume 1382.2(2)
_diffrn_ambient_temperature 293(2)
_exptl_crystal_density_diffrn 1.758
_refine_ls_R_factor_obs 0.0808
_refine_ls_wR_factor_obs 0.1241
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_database_code 1101096
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu 0.0381(4) 0.0280(3) 0.0395(4) 0.0018(4) 0.0110(3) 0.0018(4)
N1 0.040(3) 0.027(3) 0.039(3) 0.002(2) 0.001(2) -0.001(2)
C1 0.057(4) 0.029(3) 0.050(4) 0.006(3) 0.007(3) 0.000(3)
C2 0.039(3) 0.031(3) 0.043(3) -0.003(3) -0.005(3) 0.003(3)
O2 0.058(3) 0.030(2) 0.058(3) 0.002(2) 0.007(2) 0.013(2)
N3 0.038(3) 0.029(3) 0.036(3) -0.003(2) 0.006(2) 0.007(2)
C3 0.053(4) 0.037(4) 0.058(4) -0.002(3) 0.017(3) 0.010(3)
C4 0.040(3) 0.028(3) 0.038(3) -0.004(3) 0.001(3) 0.006(3)
O4 0.066(3) 0.030(2) 0.050(3) 0.004(2) 0.027(2) 0.009(2)
C5 0.041(3) 0.027(3) 0.030(3) -0.001(2) 0.009(2) 0.001(3)
C51 0.040(3) 0.030(3) 0.033(3) 0.000(2) 0.013(3) 0.002(2)
N51 0.042(3) 0.024(2) 0.045(3) 0.003(2) 0.012(2) 0.007(2)
N52 0.056(3) 0.029(3) 0.047(3) 0.009(2) 0.023(3) 0.010(2)
C52 0.044(3) 0.038(3) 0.046(3) 0.005(3) 0.007(3) 0.014(3)
O52 0.047(3) 0.035(2) 0.049(3) 0.009(2) 0.020(2) 0.010(2)
C53 0.068(5) 0.037(4) 0.058(4) 0.006(3) 0.028(4) 0.018(3)
C6 0.034(3) 0.028(3) 0.031(3) 0.000(2) 0.000(2) -0.001(2)
N6 0.038(3) 0.028(3) 0.040(3) 0.006(2) 0.010(2) -0.002(2)
N1N 0.082(5) 0.066(5) 0.067(5) 0.000(4) 0.012(4) -0.011(4)
O1N 0.040(2) 0.034(2) 0.055(3) 0.007(2) 0.015(2) -0.001(2)
O2N 0.072(4) 0.044(3) 0.101(4) 0.029(3) 0.039(3) 0.018(3)
O1W 0.044(3) 0.038(2) 0.057(3) -0.014(2) 0.006(2) 0.000(2)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Cu Cu 0.41887(14) 0.39139(6) 0.16365(3) 0.0348(2) Uani 1 d . .
N1 N 0.8679(9) 0.1224(4) 0.1127(2) 0.0352(11) Uani 1 d . .
C1 C 0.7795(13) 0.0384(5) 0.1553(3) 0.045(2) Uani 1 d . .
H11 H 0.6091(28) 0.0171(23) 0.1425(10) 0.055 Uiso 1 d R .
H12 H 0.7839(69) 0.0688(12) 0.1961(4) 0.055 Uiso 1 d R .
H13 H 0.8877(45) -0.0258(14) 0.1552(13) 0.055 Uiso 1 d R .
C2 C 1.0582(11) 0.0905(5) 0.0758(3) 0.0381(14) Uani 1 d . .
O2 O 1.1504(9) -0.0019(3) 0.0784(2) 0.0485(12) Uani 1 d . .
N3 N 1.1351(9) 0.1691(4) 0.0345(2) 0.0342(11) Uani 1 d . .
C3 C 1.3292(12) 0.1352(5) -0.0062(3) 0.049(2) Uani 1 d . .
H31 H 1.2638(30) 0.1428(33) -0.0482(3) 0.058 Uiso 1 d R .
H32 H 1.3749(57) 0.0591(12) 0.0018(13) 0.058 Uiso 1 d R .
H33 H 1.4761(32) 0.1816(23) 0.0009(14) 0.058 Uiso 1 d R .
C4 C 1.0511(11) 0.2778(5) 0.0317(3) 0.0350(13) Uani 1 d . .
O4 O 1.1447(9) 0.3419(3) -0.0060(2) 0.0474(12) Uani 1 d . .
C5 C 0.8575(11) 0.3084(5) 0.0705(2) 0.0326(13) Uani 1 d . .
C51 C 0.7721(11) 0.4195(5) 0.0670(3) 0.0337(13) Uani 1 d . .
H51 H 0.8461(11) 0.4666(5) 0.0395(3) 0.040 Uiso 1 d R .
N51 N 0.5982(9) 0.4605(4) 0.0993(2) 0.0367(12) Uani 1 d . .
N52 N 0.5345(11) 0.5728(4) 0.0918(2) 0.0431(13) Uani 1 d D .
H52 H 0.6303(101) 0.6124(46) 0.0678(24) 0.052 Uiso 1 d D .
C52 C 0.3575(12) 0.6084(6) 0.1270(3) 0.0421(14) Uani 1 d . .
O52 O 0.2545(8) 0.5435(3) 0.1626(2) 0.0433(11) Uani 1 d . .
C53 C 0.2871(14) 0.7295(5) 0.1232(3) 0.053(2) Uani 1 d . .
H531 H 0.3458(72) 0.7608(10) 0.0862(10) 0.064 Uiso 1 d R .
H532 H 0.3642(64) 0.7680(8) 0.1582(10) 0.064 Uiso 1 d R .
H533 H 0.1063(14) 0.7369(6) 0.1226(20) 0.064 Uiso 1 d R .
C6 C 0.7599(11) 0.2289(5) 0.1116(2) 0.0311(12) Uani 1 d . .
N6 N 0.5777(9) 0.2515(4) 0.1463(2) 0.0353(11) Uani 1 d D .
H6 H 0.5303(109) 0.1966(35) 0.1699(23) 0.042 Uiso 1 d D .
N1N N 0.1561(14) 0.2439(6) 0.2443(3) 0.071(2) Uani 1 d . .
O1N O 0.1659(8) 0.3394(4) 0.2174(2) 0.0427(11) Uani 1 d . .
O2N O 0.3089(10) 0.1682(4) 0.2428(3) 0.071(2) Uani 1 d . .
O1W O 0.7051(9) 0.4423(4) 0.2421(2) 0.0461(11) Uani 1 d D .
H11W H 0.8527(64) 0.4274(56) 0.2305(30) 0.055 Uiso 1 d D .
H12W H 0.7175(130) 0.5126(18) 0.2447(31) 0.055 Uiso 1 d D .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu N6 1.929(5) . ?
Cu N51 1.934(5) . ?
Cu O1N 1.942(4) . ?
Cu O52 2.024(4) . ?
Cu O1W 2.287(5) . ?
N1 C2 1.386(7) . ?
N1 C6 1.400(7) . ?
N1 C1 1.471(7) . ?
C2 O2 1.213(7) . ?
C2 N3 1.385(7) . ?
N3 C4 1.379(7) . ?
N3 C3 1.462(7) . ?
C4 O4 1.252(7) . ?
C4 C5 1.421(8) . ?
C5 C51 1.409(8) . ?
C5 C6 1.430(7) . ?
C51 N51 1.295(7) . ?
N51 N52 1.397(6) . ?
N52 C52 1.323(7) . ?
N52 O4 2.805(6) 3_765 ?
C52 O52 1.250(7) . ?
C52 C53 1.503(9) . ?
C6 N6 1.294(7) . ?
N6 O2N 2.805(7) . ?
N1N O2N 1.218(8) . ?
N1N O1N 1.291(8) . ?
O1W O2N 2.736(7) 2_655 ?
O1W O1N 2.819(6) 1_655 ?
|
1101097.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/10/1101097.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101097
loop_
_publ_author_name
'Francisco Hueso-Ure\~na'
'Sonia B. Jim\'enez-Pulido'
'Miguel N. Moreno-Carretero'
'Miguel Quir\'os'
'Juan M. Salas'
_publ_section_title
;
Synthesis and structural studies on new M^II^X~2~L~2~ dihalocomplexes
of 1,3-dimethyllumazine and 1,3,6,7-tetramethyllumazine.
Crystal structure of the monodimensionally hydrogen-bonded
dichloro-bis(1,3-dimethylpteridine-2,4(1H,3H)-dione-O^4^,N^5^)
copper(II) dihydrate
;
_journal_name_full Polyhedron
_journal_page_first 85
_journal_page_last 91
_journal_paper_doi 10.1016/S0277-5387(98)00270-8
_journal_volume 18
_journal_year 1999
_chemical_formula_sum 'C16 H20 Cl2 Cu N8 O6'
_chemical_formula_weight 554.84
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 99.326(12)
_cell_angle_beta 103.785(13)
_cell_angle_gamma 118.470(9)
_cell_formula_units_Z 1
_cell_length_a 7.7830(10)
_cell_length_b 8.0754(9)
_cell_length_c 10.252(2)
_cell_measurement_temperature 293(2)
_cell_volume 520.67(13)
_diffrn_ambient_temperature 293(2)
_exptl_crystal_density_diffrn 1.770
_refine_ls_R_factor_obs 0.0692
_refine_ls_wR_factor_obs 0.1578
_cod_database_code 1101097
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu 0.0247(4) 0.0181(3) 0.0333(4) -0.0006(3) 0.0020(3) 0.0063(3)
Cl 0.0422(6) 0.0337(6) 0.0415(7) 0.0100(5) 0.0113(5) 0.0118(5)
N1 0.025(2) 0.0169(15) 0.034(2) 0.0001(13) 0.0054(14) 0.0070(13)
C1 0.025(2) 0.026(2) 0.041(2) -0.002(2) 0.002(2) 0.006(2)
C1A 0.025(2) 0.017(2) 0.033(2) 0.0012(15) 0.007(2) 0.0081(14)
C2 0.030(2) 0.021(2) 0.039(2) 0.000(2) 0.010(2) 0.009(2)
O2 0.041(2) 0.022(2) 0.077(3) -0.012(2) 0.008(2) 0.0120(14)
N3 0.026(2) 0.020(2) 0.042(2) 0.0006(14) 0.0077(15) 0.0110(13)
C3 0.039(2) 0.029(2) 0.069(3) 0.009(2) 0.019(2) 0.023(2)
C4 0.026(2) 0.019(2) 0.033(2) 0.0028(15) 0.006(2) 0.0090(15)
O4 0.0254(14) 0.028(2) 0.046(2) 0.0006(13) 0.0022(13) 0.0132(12)
C4A 0.026(2) 0.019(2) 0.029(2) 0.0022(15) 0.0066(15) 0.0095(15)
N5 0.028(2) 0.0162(14) 0.030(2) 0.0001(12) 0.0064(13) 0.0082(13)
C6 0.036(2) 0.022(2) 0.041(2) 0.006(2) 0.014(2) 0.015(2)
C7 0.034(2) 0.029(2) 0.051(3) 0.001(2) 0.007(2) 0.019(2)
N8 0.029(2) 0.028(2) 0.043(2) 0.002(2) 0.004(2) 0.0153(15)
O1W 0.087(4) 0.049(3) 0.128(5) 0.018(3) 0.048(4) 0.030(3)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Cu Cu 0.5000 0.5000 0.5000 0.0309(2) Uani 1 d S .
Cl Cl 0.3649(2) 0.3423(2) 0.65481(13) 0.0443(3) Uani 1 d . .
N1 N 1.1674(5) 1.1096(5) 0.9065(4) 0.0297(7) Uani 1 d . .
C1 C 1.3914(6) 1.2343(7) 0.9986(5) 0.0381(10) Uani 1 d . .
H11 H 1.4101(14) 1.3283(53) 1.0797(29) 0.100 Uiso 1 d R .
H12 H 1.4723(12) 1.3044(61) 0.9464(18) 0.100 Uiso 1 d R .
H13 H 1.4375(22) 1.1513(11) 1.0294(46) 0.100 Uiso 1 d R .
C1A C 1.0848(6) 0.9209(6) 0.8187(4) 0.0280(8) Uani 1 d . .
C2 C 1.0544(7) 1.2005(6) 0.9012(5) 0.0337(9) Uani 1 d . .
O2 O 1.1317(6) 1.3697(5) 0.9735(5) 0.0555(11) Uani 1 d . .
N3 N 0.8427(5) 1.0848(5) 0.8109(4) 0.0322(8) Uani 1 d . .
C3 C 0.7172(8) 1.1769(7) 0.8077(6) 0.0443(12) Uani 1 d . .
H31 H 0.8058(19) 1.3132(23) 0.8679(43) 0.100 Uiso 1 d R .
H32 H 0.6063(49) 1.1059(47) 0.8409(51) 0.100 Uiso 1 d R .
H33 H 0.6582(66) 1.1712(69) 0.7123(11) 0.100 Uiso 1 d R .
C4 C 0.7456(6) 0.8956(6) 0.7191(5) 0.0293(8) Uani 1 d . .
O4 O 0.5627(5) 0.8038(5) 0.6400(4) 0.0375(7) Uani 1 d . .
C4A C 0.8773(6) 0.8131(6) 0.7254(4) 0.0273(8) Uani 1 d . .
N5 N 0.7925(5) 0.6291(5) 0.6379(4) 0.0284(7) Uani 1 d . .
C6 C 0.9110(7) 0.5533(6) 0.6435(5) 0.0338(9) Uani 1 d . .
H6 H 0.8569(7) 0.4271(6) 0.5826(5) 0.100 Uiso 1 d R .
C7 C 1.1165(7) 0.6623(7) 0.7400(6) 0.0405(11) Uani 1 d . .
H7 H 1.1954(7) 0.6044(7) 0.7440(6) 0.100 Uiso 1 d R .
N8 N 1.2055(6) 0.8454(6) 0.8268(4) 0.0365(8) Uani 1 d . .
O1W O 0.1361(10) -0.1367(8) 0.4843(8) 0.090(2) Uani 1 d D .
H11W H 0.0041(29) -0.1778(100) 0.4594(89) 0.100 Uiso 1 d D .
H12W H 0.2079(90) -0.0096(27) 0.5269(84) 0.100 Uiso 1 d D .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu N5 1.999(3) 2_666 ?
Cu N5 1.999(3) . ?
Cu Cl 2.3282(13) . ?
Cu Cl 2.3282(13) 2_666 ?
Cu O4 2.387(3) . ?
Cu O4 2.387(3) 2_666 ?
Cl O1W 3.309(6) . ?
N1 C1A 1.375(5) . ?
N1 C2 1.386(6) . ?
N1 C1 1.476(5) . ?
C1A N8 1.337(5) . ?
C1A C4A 1.391(5) . ?
C2 O2 1.206(5) . ?
C2 N3 1.403(5) . ?
N3 C4 1.373(5) . ?
N3 C3 1.481(5) . ?
C4 O4 1.217(5) . ?
C4 C4A 1.460(6) . ?
C4A N5 1.341(5) . ?
N5 C6 1.324(5) . ?
C6 C7 1.390(6) . ?
C7 N8 1.327(6) . ?
O1W Cl 3.225(6) 2_556 ?
|
1101098.cif | #------------------------------------------------------------------------------
#$Date: 2017-10-13 02:32:00 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201954 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/10/1101098.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101098
loop_
_publ_author_name
'Jarmula, Adam'
'Rypniewski, Wojciech R.'
'Felczak, Krzysztof'
'Rode, Wojciech'
_journal_name_full 'Struct. Chem.'
_journal_page_first 541
_journal_page_last 549
_journal_paper_doi 10.1007/s11224-005-6058-9
_journal_volume '16 (5)'
_journal_year 2005
_chemical_formula_moiety '(C13 H17 N3 O7)5'
_chemical_formula_sum 'C65 H85 N15 O35'
_chemical_formula_weight 1636.48
_chemical_name_common 3',5'-di-O-acetyl-N(4)-hydroxy-2'-deoxycytidine
_space_group_IT_number 5
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall 'C 2y'
_symmetry_space_group_name_H-M 'C 1 2 1'
_cell_angle_alpha 90.00
_cell_angle_beta 95.26(10)
_cell_angle_gamma 90.00
_cell_formula_units_Z 4
_cell_length_a 39.54(5)
_cell_length_b 8.720(10)
_cell_length_c 22.89(3)
_cell_measurement_temperature 293(2)
_cell_volume 7859(17)
_diffrn_ambient_pressure 101.3
_diffrn_ambient_temperature 293(2)
_exptl_crystal_density_diffrn 1.383
_cod_original_sg_symbol_H-M 'C 2'
_cod_database_code 1101098
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N3A N 0.62318(5) 0.6186(3) 0.62587(11) 0.0484(4) Uani 1 1 d . . .
H3A H 0.6404 0.5580 0.6305 0.058(9) Uiso 1 1 calc R . .
O2A O 0.58761(5) 0.4185(2) 0.63254(10) 0.0549(4) Uani 1 1 d . . .
N1A N 0.56497(5) 0.6560(3) 0.62150(11) 0.0508(5) Uani 1 1 d . . .
O4'A O 0.51220(4) 0.6451(3) 0.56903(8) 0.0534(4) Uani 1 1 d . . .
O4A O 0.68427(5) 0.7126(3) 0.62196(15) 0.0773(7) Uani 1 1 d . . .
H4A H 0.7029 0.7503 0.6178 0.069(11) Uiso 1 1 calc R . .
C4A C 0.62948(7) 0.7720(3) 0.61804(15) 0.0546(6) Uani 1 1 d . . .
C4'A C 0.47769(6) 0.6753(4) 0.57855(14) 0.0553(6) Uani 1 1 d . . .
H41A H 0.4633 0.5962 0.5585 0.086(14) Uiso 1 1 calc R . .
O3'1A O 0.46055(6) 0.5161(3) 0.65546(14) 0.0768(7) Uani 1 1 d . . .
N4A N 0.65917(6) 0.8284(3) 0.61608(17) 0.0680(7) Uani 1 1 d . . .
C2A C 0.59163(6) 0.5557(3) 0.62679(10) 0.0439(4) Uani 1 1 d . . .
C1'A C 0.53069(5) 0.5995(3) 0.62212(11) 0.0476(5) Uani 1 1 d . . .
H11A H 0.5310 0.4874 0.6248 0.073(11) Uiso 1 1 calc R . .
C5A C 0.60067(7) 0.8713(4) 0.61176(19) 0.0690(9) Uani 1 1 d . . .
H5A H 0.6034 0.9763 0.6067 0.065(10) Uiso 1 1 calc R . .
C2'A C 0.51136(7) 0.6655(4) 0.67062(12) 0.0584(6) Uani 1 1 d . . .
H21A H 0.5144 0.6030 0.7058 0.072(11) Uiso 1 1 calc R . .
H22A H 0.5187 0.7695 0.6802 0.070(11) Uiso 1 1 calc R . .
C3'A C 0.47493(7) 0.6624(4) 0.64456(15) 0.0574(6) Uani 1 1 d . . .
H31A H 0.4616 0.7465 0.6593 0.046(8) Uiso 1 1 calc R . .
C3'2A C 0.43041(6) 0.5142(4) 0.67515(12) 0.0577(7) Uani 1 1 d . . .
O3'3A O 0.41516(8) 0.6289(5) 0.6855(2) 0.1046(12) Uani 1 1 d . . .
O5'1A O 0.48848(7) 0.9441(3) 0.58205(15) 0.0780(7) Uani 1 1 d . . .
C5'A C 0.46751(8) 0.8280(4) 0.55300(17) 0.0666(8) Uani 1 1 d . . .
H51A H 0.4702 0.8286 0.5113 0.083(13) Uiso 1 1 calc R . .
H52A H 0.4438 0.8479 0.5582 0.103(17) Uiso 1 1 calc R . .
C3'3A C 0.41679(10) 0.3557(6) 0.6797(2) 0.0801(11) Uani 1 1 d . . .
H331A H 0.3930 0.3605 0.6846 0.100 Uiso 1 1 calc R . .
H332A H 0.4285 0.3049 0.7129 0.23(5) Uiso 1 1 calc R . .
H333A H 0.4202 0.2998 0.6446 0.30(7) Uiso 1 1 calc R . .
C6A C 0.56975(7) 0.8115(4) 0.61318(17) 0.0626(7) Uani 1 1 d . . .
H6A H 0.5509 0.8757 0.6085 0.105(18) Uiso 1 1 calc R . .
C5'2A C 0.4804(2) 1.0753(11) 0.5837(8) 0.248(9) Uani 1 1 d . . .
C5'3A C 0.5040(2) 1.1836(9) 0.6148(7) 0.192(5) Uani 1 1 d . . .
H531A H 0.5168 1.1319 0.6466 0.072(13) Uiso 1 1 calc R . .
H532A H 0.4915 1.2665 0.6300 0.14(2) Uiso 1 1 calc R . .
H533A H 0.5193 1.2233 0.5882 0.100 Uiso 1 1 calc R . .
O5'3A O 0.4578(4) 1.1132(12) 0.5452(12) 0.53(2) Uani 1 1 d . . .
O2B O 0.67652(4) 0.2979(2) 0.97030(11) 0.0567(5) Uani 1 1 d . . .
O4B O 0.77255(4) -0.0010(3) 1.00777(11) 0.0584(5) Uani 1 1 d . . .
H4B H 0.7915 -0.0397 1.0127 0.072(12) Uiso 1 1 calc R . .
O4'B O 0.60286(4) 0.0616(3) 1.01362(7) 0.0495(4) Uani 1 1 d . . .
N3B N 0.71190(5) 0.0947(3) 0.98558(10) 0.0455(4) Uani 1 1 d . . .
H3B H 0.7292 0.1548 0.9867 0.065(10) Uiso 1 1 calc R . .
O3'1B O 0.54678(5) 0.2118(3) 0.91973(10) 0.0595(5) Uani 1 1 d . . .
C2B C 0.68058(5) 0.1590(3) 0.97564(11) 0.0431(4) Uani 1 1 d . . .
C1'B C 0.61939(5) 0.1207(3) 0.96683(11) 0.0463(5) Uani 1 1 d . . .
H11B H 0.6201 0.2329 0.9692 0.078(13) Uiso 1 1 calc R . .
N1B N 0.65361(4) 0.0596(3) 0.97211(10) 0.0472(4) Uani 1 1 d . . .
C4B C 0.71805(5) -0.0600(3) 0.99398(11) 0.0443(5) Uani 1 1 d . . .
C6B C 0.65851(6) -0.0958(3) 0.97828(13) 0.0513(5) Uani 1 1 d . . .
H6B H 0.6396 -0.1597 0.9748 0.049(8) Uiso 1 1 calc R . .
C3'B C 0.56250(5) 0.0651(3) 0.93030(11) 0.0472(5) Uani 1 1 d . . .
H31B H 0.5492 -0.0166 0.9097 0.079(12) Uiso 1 1 calc R . .
O5'1B O 0.57810(7) -0.2256(3) 0.97731(13) 0.0709(6) Uani 1 1 d . . .
N4B N 0.74783(5) -0.1173(3) 1.00489(12) 0.0511(5) Uani 1 1 d . . .
C4'B C 0.56772(5) 0.0337(3) 0.99624(11) 0.0468(5) Uani 1 1 d . . .
H41B H 0.5539 0.1055 1.0168 0.073(12) Uiso 1 1 calc R . .
C5B C 0.68901(6) -0.1592(3) 0.98902(14) 0.0523(6) Uani 1 1 d . . .
H5B H 0.6915 -0.2648 0.9932 0.069(11) Uiso 1 1 calc R . .
C2'B C 0.59800(6) 0.0715(4) 0.91158(11) 0.0533(6) Uani 1 1 d . . .
H21B H 0.5996 0.1456 0.8803 0.094(15) Uiso 1 1 calc R . .
H22B H 0.6051 -0.0281 0.8983 0.055(9) Uiso 1 1 calc R . .
C5'B C 0.55932(7) -0.1261(5) 1.01270(15) 0.0627(7) Uani 1 1 d . . .
H51B H 0.5658 -0.1437 1.0540 0.056(9) Uiso 1 1 calc R . .
H52B H 0.5351 -0.1447 1.0051 0.116(19) Uiso 1 1 calc R . .
O3'3B O 0.49691(5) 0.0982(5) 0.92595(13) 0.0832(9) Uani 1 1 d . . .
C3'2B C 0.51289(7) 0.2142(5) 0.92033(12) 0.0640(8) Uani 1 1 d . . .
C3'3B C 0.49877(13) 0.3692(7) 0.9126(2) 0.0968(16) Uani 1 1 d . . .
H331B H 0.4751 0.3674 0.9187 0.107(18) Uiso 1 1 calc R . .
H332B H 0.5015 0.4044 0.8735 0.099(16) Uiso 1 1 calc R . .
H333B H 0.5105 0.4372 0.9405 0.105(18) Uiso 1 1 calc R . .
C5'2B C 0.57518(14) -0.3769(5) 0.9826(3) 0.0977(15) Uani 1 1 d . . .
O5'3B O 0.55837(16) -0.4312(6) 1.0176(3) 0.170(3) Uani 1 1 d . . .
C5'3B C 0.5962(2) -0.4606(6) 0.9413(4) 0.121(2) Uani 1 1 d . . .
H531B H 0.5823 -0.5343 0.9192 0.100 Uiso 1 1 calc R . .
H532B H 0.6146 -0.5123 0.9634 0.38(11) Uiso 1 1 calc R . .
H533B H 0.6051 -0.3885 0.9150 0.15(3) Uiso 1 1 calc R . .
O2C O 0.73327(5) 0.9121(3) 0.59823(13) 0.0673(6) Uani 1 1 d . . .
N3C N 0.69909(5) 1.1130(3) 0.61470(11) 0.0496(5) Uani 1 1 d . . .
H3C H 0.6824 1.0514 0.6181 0.049(8) Uiso 1 1 calc R . .
N1C N 0.75578(5) 1.1505(3) 0.60040(11) 0.0530(5) Uani 1 1 d . . .
N4C N 0.66386(5) 1.3264(3) 0.62646(11) 0.0510(5) Uani 1 1 d . . .
O4'C O 0.81379(5) 1.1586(3) 0.62501(8) 0.0604(5) Uani 1 1 d . . .
O3'1C O 0.84908(5) 0.9958(3) 0.52148(9) 0.0581(5) Uani 1 1 d . . .
O4C O 0.63926(5) 1.2096(3) 0.62787(11) 0.0585(5) Uani 1 1 d . . .
H4C H 0.6211 1.2472 0.6353 0.052(9) Uiso 1 1 calc R . .
C4C C 0.69300(6) 1.2690(3) 0.61978(11) 0.0454(5) Uani 1 1 d . . .
C2'C C 0.79720(6) 1.1329(4) 0.52493(12) 0.0513(5) Uani 1 1 d . . .
H21C H 0.7897 1.0539 0.4969 0.113(19) Uiso 1 1 calc R . .
H22C H 0.7870 1.2298 0.5122 0.060(9) Uiso 1 1 calc R . .
C3'C C 0.83564(6) 1.1444(4) 0.53186(11) 0.0508(5) Uani 1 1 d . . .
H31C H 0.8439 1.2214 0.5054 0.031(6) Uiso 1 1 calc R . .
C5C C 0.72180(7) 1.3664(3) 0.61765(14) 0.0548(6) Uani 1 1 d . . .
H5C H 0.7197 1.4716 0.6230 0.055(9) Uiso 1 1 calc R . .
O5'1C O 0.82723(6) 1.4425(3) 0.57206(12) 0.0701(6) Uani 1 1 d . . .
C1'C C 0.78844(6) 1.0913(3) 0.58624(13) 0.0514(5) Uani 1 1 d . . .
H11C H 0.7890 0.9797 0.5911 0.048(8) Uiso 1 1 calc R . .
C6C C 0.75139(7) 1.3075(3) 0.60813(15) 0.0561(6) Uani 1 1 d . . .
H6C H 0.7699 1.3724 0.6065 0.065(10) Uiso 1 1 calc R . .
C2C C 0.72976(6) 1.0499(3) 0.60468(13) 0.0510(5) Uani 1 1 d . . .
C4'C C 0.84339(6) 1.1896(4) 0.59617(13) 0.0567(6) Uani 1 1 d . . .
H41C H 0.8620 1.1252 0.6136 0.062(10) Uiso 1 1 calc R . .
C5'C C 0.85292(8) 1.3535(5) 0.60564(18) 0.0737(10) Uani 1 1 d . . .
H51C H 0.8536 1.3794 0.6469 0.086(14) Uiso 1 1 calc R . .
H52C H 0.8751 1.3733 0.5923 0.100 Uiso 1 1 calc R . .
O3'3C O 0.89982(6) 1.1036(5) 0.52181(16) 0.0904(9) Uani 1 1 d . . .
C5'2C C 0.82883(11) 1.5931(5) 0.57893(16) 0.0739(10) Uani 1 1 d . . .
O5'3C O 0.85117(11) 1.6564(4) 0.60825(14) 0.1040(12) Uani 1 1 d . . .
C3'3C C 0.89493(11) 0.8347(6) 0.50762(18) 0.0839(12) Uani 1 1 d . . .
H331C H 0.9189 0.8369 0.5042 0.13(2) Uiso 1 1 calc R . .
H332C H 0.8834 0.7942 0.4722 0.21(4) Uiso 1 1 calc R . .
H333C H 0.8904 0.7708 0.5401 0.073(12) Uiso 1 1 calc R . .
C3'2C C 0.88271(7) 0.9919(6) 0.51741(13) 0.0657(8) Uani 1 1 d . . .
C5'3C C 0.79966(17) 1.6704(6) 0.5444(3) 0.1002(15) Uani 1 1 d . . .
H531C H 0.8081 1.7500 0.5207 0.12(2) Uiso 1 1 calc R . .
H532C H 0.7848 1.7141 0.5708 0.15(3) Uiso 1 1 calc R . .
H533C H 0.7874 1.5966 0.5196 0.100 Uiso 1 1 calc R . .
N3D N 0.51211(5) 0.9988(3) 0.78848(10) 0.0478(4) Uani 1 1 d . . .
H3D H 0.5287 1.0550 0.7795 0.089(15) Uiso 1 1 calc R . .
O4'D O 0.40818(4) 1.0064(3) 0.85119(8) 0.0550(5) Uani 1 1 d . . .
O2D O 0.47682(5) 1.2021(3) 0.77640(11) 0.0622(5) Uani 1 1 d . . .
N1D N 0.45460(5) 0.9721(3) 0.79855(9) 0.0474(4) Uani 1 1 d . . .
C1'D C 0.42075(5) 1.0358(3) 0.79672(10) 0.0453(5) Uani 1 1 d . . .
H11D H 0.4217 1.1468 0.7904 0.046(8) Uiso 1 1 calc R . .
C2D C 0.48084(5) 1.0660(3) 0.78758(11) 0.0453(5) Uani 1 1 d . . .
O4D O 0.57184(5) 0.8991(3) 0.78586(13) 0.0677(6) Uani 1 1 d . . .
H4D H 0.5908 0.8607 0.7864 0.092(16) Uiso 1 1 calc R . .
C4D C 0.51895(6) 0.8486(3) 0.80259(11) 0.0477(5) Uani 1 1 d . . .
C6D C 0.46003(6) 0.8207(4) 0.81334(14) 0.0549(6) Uani 1 1 d . . .
H6D H 0.4416 0.7603 0.8215 0.087(14) Uiso 1 1 calc R . .
C3'D C 0.36227(6) 0.9916(4) 0.77741(12) 0.0528(5) Uani 1 1 d . . .
H31D H 0.3454 0.9130 0.7650 0.077(12) Uiso 1 1 calc R . .
O5'1D O 0.37859(7) 0.7146(3) 0.84831(11) 0.0698(6) Uani 1 1 d . . .
N4D N 0.54862(6) 0.7884(3) 0.80215(12) 0.0553(5) Uani 1 1 d . . .
C2'D C 0.39548(6) 0.9648(4) 0.75090(11) 0.0524(6) Uani 1 1 d . . .
H21D H 0.3998 0.8563 0.7461 0.056(9) Uiso 1 1 calc R . .
H22D H 0.3958 1.0159 0.7133 0.068(11) Uiso 1 1 calc R . .
O3'1D O 0.35009(5) 1.1419(3) 0.76257(10) 0.0648(5) Uani 1 1 d . . .
C4'D C 0.37208(6) 0.9861(4) 0.84358(12) 0.0506(5) Uani 1 1 d . . .
H41D H 0.3614 1.0732 0.8618 0.056(9) Uiso 1 1 calc R . .
O3'3D O 0.30478(7) 1.0472(5) 0.70962(14) 0.0924(10) Uani 1 1 d . . .
C5'D C 0.36293(7) 0.8434(4) 0.87410(15) 0.0590(6) Uani 1 1 d . . .
H51D H 0.3707 0.8502 0.9155 0.060(10) Uiso 1 1 calc R . .
H52D H 0.3385 0.8307 0.8705 0.100 Uiso 1 1 calc R . .
C3'2D C 0.32087(7) 1.1536(5) 0.72792(13) 0.0661(9) Uani 1 1 d . . .
C5D C 0.49099(7) 0.7578(4) 0.81641(15) 0.0594(6) Uani 1 1 d . . .
H5D H 0.4942 0.6558 0.8275 0.091(15) Uiso 1 1 calc R . .
C5'3D C 0.3942(2) 0.4548(7) 0.8483(4) 0.125(2) Uani 1 1 d . . .
H531D H 0.3884 0.4542 0.8067 0.19(4) Uiso 1 1 calc R . .
H532D H 0.3882 0.3579 0.8645 0.7(3) Uiso 1 1 calc R . .
H533D H 0.4181 0.4720 0.8565 0.28(7) Uiso 1 1 calc R . .
C5'2D C 0.37514(12) 0.5792(6) 0.8752(2) 0.0840(11) Uani 1 1 d . . .
C3'3D C 0.31228(15) 1.3167(8) 0.7161(2) 0.1011(18) Uani 1 1 d . . .
H331D H 0.2884 1.3260 0.7051 0.20(4) Uiso 1 1 calc R . .
H332D H 0.3247 1.3536 0.6848 0.18(3) Uiso 1 1 calc R . .
H333D H 0.3182 1.3763 0.7508 0.080(13) Uiso 1 1 calc R . .
O5'3D O 0.35947(12) 0.5648(6) 0.9163(2) 0.1233(14) Uani 1 1 d . . .
N3E N 0.58871(5) 0.4998(3) 0.77704(10) 0.0502(5) Uani 1 1 d . . .
H3E H 0.5715 0.5586 0.7800 0.071(12) Uiso 1 1 calc R . .
N1E N 0.64665(5) 0.4715(3) 0.77289(11) 0.0518(5) Uani 1 1 d . . .
O4E O 0.52854(5) 0.3984(3) 0.77578(13) 0.0665(6) Uani 1 1 d . . .
H4E H 0.5105 0.3582 0.7823 0.077(13) Uiso 1 1 calc R . .
C2E C 0.62003(6) 0.5662(4) 0.77977(13) 0.0513(5) Uani 1 1 d . . .
O2E O 0.62402(5) 0.7030(3) 0.78908(14) 0.0739(7) Uani 1 1 d . . .
C4E C 0.58271(6) 0.3444(3) 0.76982(11) 0.0471(5) Uani 1 1 d . . .
C1'E C 0.68079(6) 0.5358(4) 0.78565(13) 0.0542(6) Uani 1 1 d . . .
H11E H 0.6808 0.6447 0.7752 0.070(11) Uiso 1 1 calc R . .
O3'1E O 0.74528(5) 0.6580(3) 0.85374(11) 0.0652(5) Uani 1 1 d . . .
N4E N 0.55298(5) 0.2835(3) 0.76854(12) 0.0564(5) Uani 1 1 d . . .
C6E C 0.64218(6) 0.3163(4) 0.76539(14) 0.0544(6) Uani 1 1 d . . .
H6E H 0.6611 0.2548 0.7618 0.051(8) Uiso 1 1 calc R . .
O4'E O 0.70287(5) 0.4551(4) 0.75267(9) 0.0656(6) Uani 1 1 d . . .
C2'E C 0.69420(6) 0.5151(4) 0.84875(12) 0.0576(6) Uani 1 1 d . . .
H21E H 0.6854 0.4219 0.8649 0.050(8) Uiso 1 1 calc R . .
H22E H 0.6882 0.6017 0.8724 0.071(11) Uiso 1 1 calc R . .
C5E C 0.61178(7) 0.2513(4) 0.76310(14) 0.0551(6) Uani 1 1 d . . .
H5E H 0.6094 0.1462 0.7572 0.13(2) Uiso 1 1 calc R . .
C3'E C 0.73204(6) 0.5054(4) 0.84596(13) 0.0567(6) Uani 1 1 d . . .
H31E H 0.7425 0.4354 0.8758 0.116(19) Uiso 1 1 calc R . .
O3'3E O 0.79696(6) 0.5577(5) 0.86823(17) 0.0988(11) Uani 1 1 d . . .
C4'E C 0.73572(6) 0.4458(5) 0.78407(13) 0.0598(7) Uani 1 1 d . . .
H41E H 0.7512 0.5138 0.7652 0.057(9) Uiso 1 1 calc R . .
C3'2E C 0.77900(7) 0.6689(6) 0.86581(14) 0.0705(10) Uani 1 1 d . . .
O5'1E O 0.72575(9) 0.1895(4) 0.81010(17) 0.0956(9) Uani 1 1 d . . .
C5'2E C 0.71904(17) 0.0521(6) 0.7911(3) 0.1023(17) Uani 1 1 d . . .
O5'3E O 0.7323(3) 0.0015(8) 0.7524(3) 0.200(3) Uani 1 1 d . . .
C5'E C 0.74827(10) 0.2864(6) 0.7805(2) 0.0830(11) Uani 1 1 d . . .
H51E H 0.7484 0.2553 0.7399 0.101(17) Uiso 1 1 calc R . .
H52E H 0.7712 0.2787 0.7993 0.113(19) Uiso 1 1 calc R . .
C3'3E C 0.78989(13) 0.8303(8) 0.8749(2) 0.0972(17) Uani 1 1 d . . .
H331E H 0.7976 0.8698 0.8393 0.14(3) Uiso 1 1 calc R . .
H332E H 0.8080 0.8352 0.9058 0.16(3) Uiso 1 1 calc R . .
H333E H 0.7711 0.8906 0.8855 0.18(4) Uiso 1 1 calc R . .
C5'3E C 0.6931(2) -0.0271(9) 0.8242(4) 0.130(2) Uani 1 1 d . . .
H531E H 0.7043 -0.0993 0.8512 0.100 Uiso 1 1 calc R . .
H532E H 0.6772 -0.0801 0.7972 0.24(6) Uiso 1 1 calc R . .
H533E H 0.6813 0.0475 0.8456 0.19(4) Uiso 1 1 calc R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
N3A 0.0278(8) 0.0476(11) 0.0697(12) 0.0020(9) 0.0041(7) 0.0020(8)
O2A 0.0351(8) 0.0472(9) 0.0834(12) 0.0042(9) 0.0105(8) 0.0037(7)
N1A 0.0262(8) 0.0486(11) 0.0768(13) 0.0047(10) 0.0011(8) 0.0009(8)
O4'A 0.0309(7) 0.0722(13) 0.0566(8) -0.0077(9) 0.0014(6) 0.0084(8)
O4A 0.0313(9) 0.0539(12) 0.148(2) 0.0033(14) 0.0138(11) 0.0006(9)
C4A 0.0346(11) 0.0488(13) 0.0808(17) 0.0021(12) 0.0070(11) 0.0005(10)
C4'A 0.0253(9) 0.0573(15) 0.0822(16) -0.0090(13) -0.0005(9) 0.0006(9)
O3'1A 0.0457(10) 0.0561(12) 0.135(2) 0.0054(13) 0.0410(12) 0.0005(10)
N4A 0.0342(10) 0.0502(13) 0.121(2) 0.0034(14) 0.0131(12) 0.0005(10)
C2A 0.0282(9) 0.0499(12) 0.0537(10) -0.0007(9) 0.0037(7) 0.0025(8)
C1'A 0.0273(9) 0.0517(13) 0.0633(12) 0.0005(10) 0.0011(8) -0.0013(9)
C5A 0.0333(12) 0.0455(14) 0.128(3) 0.0081(16) 0.0090(14) 0.0000(10)
C2'A 0.0474(13) 0.0715(18) 0.0570(12) -0.0032(12) 0.0092(10) -0.0046(13)
C3'A 0.0390(11) 0.0492(14) 0.0870(17) -0.0011(13) 0.0218(11) 0.0007(10)
C3'2A 0.0333(10) 0.0787(19) 0.0612(13) 0.0050(13) 0.0043(9) -0.0056(12)
O3'3A 0.0562(14) 0.100(2) 0.164(3) -0.019(2) 0.0450(18) 0.0026(16)
O5'1A 0.0563(13) 0.0593(14) 0.118(2) -0.0069(14) 0.0067(13) 0.0033(11)
C5'A 0.0406(13) 0.0669(18) 0.090(2) -0.0014(16) -0.0046(12) 0.0080(13)
C3'3A 0.0524(17) 0.090(3) 0.097(3) 0.020(2) 0.0019(16) -0.0214(18)
C6A 0.0318(11) 0.0496(14) 0.106(2) 0.0089(14) 0.0051(12) 0.0046(10)
C5'2A 0.118(6) 0.104(5) 0.50(2) -0.121(10) -0.098(10) 0.059(5)
C5'3A 0.124(6) 0.077(4) 0.373(17) -0.073(7) 0.015(9) 0.004(4)
O5'3A 0.266(12) 0.128(7) 1.13(5) -0.041(16) -0.33(2) 0.085(8)
O2B 0.0276(7) 0.0439(9) 0.0970(14) 0.0081(9) -0.0028(8) -0.0004(7)
O4B 0.0255(7) 0.0529(10) 0.0951(13) -0.0032(10) -0.0038(8) 0.0022(7)
O4'B 0.0258(6) 0.0706(12) 0.0513(7) -0.0004(8) 0.0002(5) -0.0023(7)
N3B 0.0220(7) 0.0484(10) 0.0657(11) 0.0027(9) 0.0010(7) -0.0011(7)
O3'1B 0.0369(8) 0.0616(12) 0.0783(12) 0.0065(10) -0.0040(8) 0.0062(8)
C2B 0.0229(8) 0.0477(11) 0.0582(11) 0.0038(9) 0.0010(7) -0.0025(8)
C1'B 0.0222(8) 0.0494(12) 0.0669(13) 0.0045(10) 0.0021(8) 0.0010(8)
N1B 0.0205(7) 0.0475(10) 0.0734(12) 0.0040(9) 0.0028(7) -0.0008(7)
C4B 0.0252(8) 0.0492(12) 0.0584(11) -0.0023(9) 0.0026(8) 0.0027(8)
C6B 0.0288(10) 0.0459(12) 0.0792(16) -0.0012(11) 0.0056(10) -0.0039(9)
C3'B 0.0258(8) 0.0556(13) 0.0588(11) 0.0019(10) -0.0027(8) 0.0002(9)
O5'1B 0.0604(13) 0.0534(12) 0.0988(16) 0.0070(11) 0.0070(12) -0.0094(10)
N4B 0.0262(8) 0.0506(11) 0.0754(12) -0.0026(10) -0.0014(8) 0.0028(8)
C4'B 0.0239(8) 0.0605(14) 0.0562(11) -0.0004(10) 0.0047(7) -0.0004(9)
C5B 0.0316(10) 0.0458(12) 0.0795(16) 0.0008(11) 0.0042(10) -0.0015(9)
C2'B 0.0298(9) 0.0768(18) 0.0535(11) 0.0066(12) 0.0048(8) 0.0059(11)
C5'B 0.0397(12) 0.076(2) 0.0727(16) 0.0148(15) 0.0085(11) -0.0129(13)
O3'3B 0.0319(9) 0.124(3) 0.0942(17) 0.0139(17) 0.0072(10) -0.0002(13)
C3'2B 0.0402(13) 0.098(2) 0.0523(12) 0.0034(14) -0.0038(9) 0.0219(16)
C3'3B 0.082(3) 0.109(4) 0.097(3) -0.001(3) -0.006(2) 0.054(3)
C5'2B 0.088(3) 0.056(2) 0.146(4) 0.019(2) -0.009(3) -0.022(2)
O5'3B 0.163(5) 0.088(3) 0.262(7) 0.067(4) 0.050(5) -0.034(3)
C5'3B 0.136(5) 0.062(3) 0.164(6) -0.015(3) 0.002(5) -0.008(3)
O2C 0.0369(9) 0.0507(11) 0.1172(18) -0.0022(11) 0.0235(10) 0.0029(8)
N3C 0.0285(8) 0.0500(11) 0.0717(12) 0.0016(9) 0.0109(8) 0.0016(8)
N1C 0.0319(9) 0.0504(12) 0.0783(13) 0.0031(10) 0.0142(8) 0.0022(8)
N4C 0.0325(9) 0.0531(12) 0.0677(12) -0.0013(10) 0.0066(8) 0.0028(9)
O4'C 0.0374(8) 0.0871(16) 0.0565(9) 0.0003(10) 0.0030(7) 0.0036(10)
O3'1C 0.0352(8) 0.0663(12) 0.0740(11) -0.0045(10) 0.0118(7) 0.0056(9)
O4C 0.0322(8) 0.0540(10) 0.0903(13) -0.0032(10) 0.0119(8) 0.0021(8)
C4C 0.0332(10) 0.0487(12) 0.0547(11) 0.0009(9) 0.0071(8) 0.0035(9)
C2'C 0.0301(9) 0.0604(14) 0.0626(13) -0.0053(11) -0.0006(8) 0.0010(10)
C3'C 0.0300(9) 0.0626(15) 0.0597(12) -0.0003(11) 0.0041(8) 0.0003(10)
C5C 0.0385(12) 0.0466(12) 0.0805(17) -0.0010(12) 0.0111(11) 0.0029(10)
O5'1C 0.0532(12) 0.0635(14) 0.0913(15) -0.0154(12) -0.0054(10) -0.0097(10)
C1'C 0.0295(9) 0.0515(13) 0.0739(14) 0.0020(11) 0.0091(9) 0.0010(9)
C6C 0.0367(11) 0.0480(13) 0.0858(18) 0.0031(12) 0.0167(11) -0.0023(10)
C2C 0.0306(10) 0.0529(13) 0.0707(14) 0.0011(11) 0.0113(9) 0.0027(9)
C4'C 0.0280(9) 0.0758(19) 0.0647(13) -0.0054(13) -0.0044(9) 0.0045(11)
C5'C 0.0421(14) 0.086(2) 0.090(2) -0.0192(19) -0.0106(14) -0.0113(15)
O3'3C 0.0367(10) 0.117(3) 0.119(2) -0.008(2) 0.0139(12) -0.0051(14)
C5'2C 0.087(2) 0.0638(19) 0.0734(18) -0.0127(15) 0.0213(17) -0.0308(19)
O5'3C 0.132(3) 0.092(2) 0.0875(18) -0.0197(16) 0.0109(18) -0.064(2)
C3'3C 0.072(2) 0.108(3) 0.074(2) 0.000(2) 0.0197(17) 0.037(2)
C3'2C 0.0333(11) 0.105(3) 0.0596(13) -0.0007(16) 0.0075(9) 0.0127(15)
C5'3C 0.130(4) 0.059(2) 0.112(3) -0.005(2) 0.009(3) -0.010(3)
N3D 0.0256(8) 0.0578(12) 0.0601(10) -0.0028(9) 0.0052(7) 0.0006(8)
O4'D 0.0282(7) 0.0850(14) 0.0515(8) -0.0046(9) 0.0022(6) -0.0071(8)
O2D 0.0307(8) 0.0569(11) 0.0990(14) 0.0107(11) 0.0054(8) -0.0008(8)
N1D 0.0267(8) 0.0552(12) 0.0603(10) -0.0014(9) 0.0048(7) -0.0014(8)
C1'D 0.0237(8) 0.0587(13) 0.0535(10) -0.0053(10) 0.0037(7) -0.0022(8)
C2D 0.0255(9) 0.0554(13) 0.0548(11) -0.0002(10) 0.0029(7) -0.0004(9)
O4D 0.0307(8) 0.0664(13) 0.1060(17) -0.0084(12) 0.0062(9) 0.0021(9)
C4D 0.0344(10) 0.0566(13) 0.0507(10) -0.0064(10) -0.0030(8) 0.0024(10)
C6D 0.0344(11) 0.0549(14) 0.0759(16) 0.0057(12) 0.0077(10) -0.0004(10)
C3'D 0.0287(9) 0.0629(15) 0.0652(13) -0.0001(12) -0.0038(8) -0.0032(10)
O5'1D 0.0649(14) 0.0674(14) 0.0784(13) -0.0035(11) 0.0126(11) -0.0029(12)
N4D 0.0354(10) 0.0561(12) 0.0732(13) -0.0098(11) -0.0022(9) 0.0042(9)
C2'D 0.0348(10) 0.0686(16) 0.0528(11) -0.0065(11) -0.0018(8) -0.0026(11)
O3'1D 0.0441(9) 0.0697(14) 0.0781(12) 0.0042(11) -0.0074(9) 0.0058(10)
C4'D 0.0282(9) 0.0613(15) 0.0629(12) -0.0030(11) 0.0073(8) -0.0032(10)
O3'3D 0.0480(12) 0.133(3) 0.0922(17) 0.0192(19) -0.0172(12) -0.0060(16)
C5'D 0.0377(11) 0.0698(18) 0.0711(15) -0.0002(13) 0.0139(11) -0.0020(12)
C3'2D 0.0362(11) 0.105(3) 0.0573(13) 0.0136(16) 0.0044(10) 0.0104(15)
C5D 0.0425(13) 0.0561(15) 0.0799(17) 0.0057(13) 0.0064(12) 0.0055(12)
C5'3D 0.122(5) 0.068(3) 0.183(7) -0.019(4) 0.007(5) 0.006(3)
C5'2D 0.072(2) 0.069(2) 0.111(3) 0.002(2) 0.006(2) -0.011(2)
C3'3D 0.099(3) 0.123(4) 0.081(2) 0.014(3) 0.006(2) 0.057(3)
O5'3D 0.120(3) 0.095(3) 0.162(4) 0.030(3) 0.051(3) -0.012(2)
N3E 0.0234(8) 0.0567(12) 0.0700(12) -0.0013(10) 0.0014(7) 0.0009(8)
N1E 0.0246(8) 0.0571(12) 0.0736(12) 0.0030(10) 0.0030(8) 0.0023(8)
O4E 0.0293(8) 0.0607(12) 0.1099(17) 0.0058(12) 0.0081(9) -0.0028(8)
C2E 0.0240(9) 0.0577(14) 0.0718(14) 0.0024(11) 0.0015(9) -0.0010(9)
O2E 0.0290(8) 0.0569(12) 0.135(2) -0.0094(14) 0.0052(10) 0.0000(8)
C4E 0.0297(9) 0.0571(13) 0.0542(11) 0.0046(10) 0.0027(8) -0.0030(9)
C1'E 0.0252(9) 0.0652(16) 0.0722(14) 0.0061(12) 0.0047(9) -0.0011(10)
O3'1E 0.0342(9) 0.0786(15) 0.0816(13) -0.0031(12) -0.0015(8) -0.0051(9)
N4E 0.0307(9) 0.0616(14) 0.0770(14) 0.0086(11) 0.0055(9) -0.0026(9)
C6E 0.0327(10) 0.0568(14) 0.0741(15) 0.0037(12) 0.0065(10) 0.0075(10)
O4'E 0.0304(8) 0.108(2) 0.0588(9) -0.0049(11) 0.0038(7) 0.0003(10)
C2'E 0.0309(10) 0.0787(19) 0.0638(13) -0.0039(13) 0.0075(9) -0.0037(12)
C5E 0.0379(12) 0.0546(14) 0.0729(15) 0.0029(12) 0.0053(10) 0.0036(11)
C3'E 0.0293(10) 0.0750(18) 0.0652(13) 0.0015(13) 0.0010(9) 0.0014(11)
O3'3E 0.0313(10) 0.137(3) 0.127(2) -0.005(2) -0.0006(12) 0.0056(14)
C4'E 0.0266(10) 0.085(2) 0.0680(14) 0.0000(14) 0.0075(9) 0.0013(12)
C3'2E 0.0358(12) 0.113(3) 0.0621(14) -0.0096(17) 0.0020(10) -0.0131(16)
O5'1E 0.092(2) 0.0726(18) 0.125(2) -0.0169(18) 0.0257(18) 0.0060(17)
C5'2E 0.115(4) 0.076(3) 0.111(3) -0.017(3) -0.020(3) 0.031(3)
O5'3E 0.345(11) 0.110(4) 0.154(5) -0.046(4) 0.058(6) 0.021(6)
C5'E 0.0529(17) 0.102(3) 0.096(2) -0.012(2) 0.0162(17) 0.0151(19)
C3'3E 0.070(2) 0.133(5) 0.090(3) -0.021(3) 0.011(2) -0.047(3)
C5'3E 0.128(5) 0.079(3) 0.178(7) 0.030(4) -0.009(5) -0.008(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N3A C2A 1.365(3) . ?
N3A C4A 1.375(4) . ?
N3A H3A 0.8600 . ?
O2A C2A 1.216(4) . ?
N1A C2A 1.367(3) . ?
N1A C6A 1.384(4) . ?
N1A C1'A 1.443(3) . ?
O4'A C1'A 1.416(4) . ?
O4'A C4'A 1.426(3) . ?
O4A N4A 1.413(4) . ?
O4A H4A 0.8200 . ?
C4A N4A 1.277(4) . ?
C4A C5A 1.428(4) . ?
C4'A C5'A 1.495(5) . ?
C4'A C3'A 1.529(5) . ?
C4'A H41A 0.9800 . ?
O3'1A C3'2A 1.312(4) . ?
O3'1A C3'A 1.428(4) . ?
C1'A C2'A 1.518(4) . ?
C1'A H11A 0.9800 . ?
C5A C6A 1.332(4) . ?
C5A H5A 0.9300 . ?
C2'A C3'A 1.508(5) . ?
C2'A H21A 0.9700 . ?
C2'A H22A 0.9700 . ?
C3'A H31A 0.9800 . ?
C3'2A O3'3A 1.202(5) . ?
C3'2A C3'3A 1.490(6) . ?
O5'1A C5'2A 1.189(8) . ?
O5'1A C5'A 1.433(5) . ?
C5'A H51A 0.9700 . ?
C5'A H52A 0.9700 . ?
C3'3A H331A 0.9600 . ?
C3'3A H332A 0.9600 . ?
C3'3A H333A 0.9600 . ?
C6A H6A 0.9300 . ?
C5'2A O5'3A 1.241(18) . ?
C5'2A C5'3A 1.466(12) . ?
C5'3A H531A 0.9600 . ?
C5'3A H532A 0.9600 . ?
C5'3A H533A 0.9600 . ?
O2B C2B 1.226(4) . ?
O4B N4B 1.406(3) . ?
O4B H4B 0.8200 . ?
O4'B C1'B 1.403(3) . ?
O4'B C4'B 1.431(3) . ?
N3B C2B 1.360(3) . ?
N3B C4B 1.380(4) . ?
N3B H3B 0.8600 . ?
O3'1B C3'2B 1.342(4) . ?
O3'1B C3'B 1.433(4) . ?
C2B N1B 1.371(3) . ?
C1'B N1B 1.449(3) . ?
C1'B C2'B 1.517(4) . ?
C1'B H11B 0.9800 . ?
N1B C6B 1.375(4) . ?
C4B N4B 1.283(3) . ?
C4B C5B 1.433(4) . ?
C6B C5B 1.329(4) . ?
C6B H6B 0.9300 . ?
C3'B C2'B 1.506(4) . ?
C3'B C4'B 1.529(4) . ?
C3'B H31B 0.9800 . ?
O5'1B C5'2B 1.330(5) . ?
O5'1B C5'B 1.439(5) . ?
C4'B C5'B 1.489(5) . ?
C4'B H41B 0.9800 . ?
C5B H5B 0.9300 . ?
C2'B H21B 0.9700 . ?
C2'B H22B 0.9700 . ?
C5'B H51B 0.9700 . ?
C5'B H52B 0.9700 . ?
O3'3B C3'2B 1.205(6) . ?
C3'2B C3'3B 1.467(6) . ?
C3'3B H331B 0.9600 . ?
C3'3B H332B 0.9600 . ?
C3'3B H333B 0.9600 . ?
C5'2B O5'3B 1.185(8) . ?
C5'2B C5'3B 1.504(10) . ?
C5'3B H531B 0.9600 . ?
C5'3B H532B 0.9600 . ?
C5'3B H533B 0.9600 . ?
O2C C2C 1.221(4) . ?
N3C C2C 1.370(3) . ?
N3C C4C 1.389(4) . ?
N3C H3C 0.8600 . ?
N1C C2C 1.362(4) . ?
N1C C6C 1.394(4) . ?
N1C C1'C 1.454(3) . ?
N4C C4C 1.279(3) . ?
N4C O4C 1.411(3) . ?
O4'C C1'C 1.405(4) . ?
O4'C C4'C 1.421(4) . ?
O3'1C C3'2C 1.342(3) . ?
O3'1C C3'C 1.428(4) . ?
O4C H4C 0.8200 . ?
C4C C5C 1.425(4) . ?
C2'C C3'C 1.517(4) . ?
C2'C C1'C 1.520(4) . ?
C2'C H21C 0.9700 . ?
C2'C H22C 0.9700 . ?
C3'C C4'C 1.528(4) . ?
C3'C H31C 0.9800 . ?
C5C C6C 1.314(4) . ?
C5C H5C 0.9300 . ?
O5'1C C5'2C 1.324(5) . ?
O5'1C C5'C 1.443(5) . ?
C1'C H11C 0.9800 . ?
C6C H6C 0.9300 . ?
C4'C C5'C 1.488(6) . ?
C4'C H41C 0.9800 . ?
C5'C H51C 0.9700 . ?
C5'C H52C 0.9700 . ?
O3'3C C3'2C 1.185(6) . ?
C5'2C O5'3C 1.195(5) . ?
C5'2C C5'3C 1.497(8) . ?
C3'3C C3'2C 1.477(7) . ?
C3'3C H331C 0.9600 . ?
C3'3C H332C 0.9600 . ?
C3'3C H333C 0.9600 . ?
C5'3C H531C 0.9600 . ?
C5'3C H532C 0.9600 . ?
C5'3C H533C 0.9600 . ?
N3D C2D 1.367(3) . ?
N3D C4D 1.370(4) . ?
N3D H3D 0.8600 . ?
O4'D C1'D 1.407(3) . ?
O4'D C4'D 1.433(3) . ?
O2D C2D 1.222(4) . ?
N1D C2D 1.363(3) . ?
N1D C6D 1.375(4) . ?
N1D C1'D 1.447(3) . ?
C1'D C2'D 1.513(4) . ?
C1'D H11D 0.9800 . ?
O4D N4D 1.406(4) . ?
O4D H4D 0.8200 . ?
C4D N4D 1.286(4) . ?
C4D C5D 1.419(4) . ?
C6D C5D 1.338(4) . ?
C6D H6D 0.9300 . ?
C3'D O3'1D 1.426(4) . ?
C3'D C2'D 1.514(4) . ?
C3'D C4'D 1.529(4) . ?
C3'D H31D 0.9800 . ?
O5'1D C5'2D 1.344(6) . ?
O5'1D C5'D 1.436(5) . ?
C2'D H21D 0.9700 . ?
C2'D H22D 0.9700 . ?
O3'1D C3'2D 1.344(4) . ?
C4'D C5'D 1.487(5) . ?
C4'D H41D 0.9800 . ?
O3'3D C3'2D 1.180(6) . ?
C5'D H51D 0.9700 . ?
C5'D H52D 0.9700 . ?
C3'2D C3'3D 1.482(7) . ?
C5D H5D 0.9300 . ?
C5'3D C5'2D 1.484(9) . ?
C5'3D H531D 0.9600 . ?
C5'3D H532D 0.9600 . ?
C5'3D H533D 0.9600 . ?
C5'2D O5'3D 1.181(6) . ?
C3'3D H331D 0.9600 . ?
C3'3D H332D 0.9600 . ?
C3'3D H333D 0.9600 . ?
N3E C2E 1.363(3) . ?
N3E C4E 1.383(4) . ?
N3E H3E 0.8600 . ?
N1E C2E 1.358(4) . ?
N1E C6E 1.374(5) . ?
N1E C1'E 1.466(4) . ?
O4E N4E 1.412(4) . ?
O4E H4E 0.8200 . ?
C2E O2E 1.219(4) . ?
C4E N4E 1.288(3) . ?
C4E C5E 1.427(4) . ?
C1'E O4'E 1.395(4) . ?
C1'E C2'E 1.503(4) . ?
C1'E H11E 0.9800 . ?
O3'1E C3'2E 1.340(4) . ?
O3'1E C3'E 1.435(5) . ?
C6E C5E 1.326(4) . ?
C6E H6E 0.9300 . ?
O4'E C4'E 1.428(4) . ?
C2'E C3'E 1.506(4) . ?
C2'E H21E 0.9700 . ?
C2'E H22E 0.9700 . ?
C5E H5E 0.9300 . ?
C3'E C4'E 1.529(5) . ?
C3'E H31E 0.9800 . ?
O3'3E C3'2E 1.200(6) . ?
C4'E C5'E 1.481(7) . ?
C4'E H41E 0.9800 . ?
C3'2E C3'3E 1.481(8) . ?
O5'1E C5'2E 1.294(7) . ?
O5'1E C5'E 1.441(6) . ?
C5'2E O5'3E 1.157(9) . ?
C5'2E C5'3E 1.498(11) . ?
C5'E H51E 0.9700 . ?
C5'E H52E 0.9700 . ?
C3'3E H331E 0.9600 . ?
C3'3E H332E 0.9600 . ?
C3'3E H333E 0.9600 . ?
C5'3E H531E 0.9600 . ?
C5'3E H532E 0.9600 . ?
C5'3E H533E 0.9600 . ?
loop_
_cod_related_entry_id
_cod_related_entry_code
_cod_related_entry_database
1 9028927 ChemSpider
|
1101099.cif | #------------------------------------------------------------------------------
#$Date: 2017-10-13 02:32:00 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201954 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/10/1101099.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101099
loop_
_publ_author_name
'Jarmula, Adam'
'Rypniewski, Wojciech R.'
'Felczak, Krzysztof'
'Rode, Wojciech'
_journal_name_full 'Struct. Chem.'
_journal_page_first 541
_journal_page_last 549
_journal_paper_doi 10.1007/s11224-005-6058-9
_journal_volume '16 (5)'
_journal_year 2005
_chemical_formula_moiety 'C13 H16 F N3 O7'
_chemical_formula_sum 'C13 H16 F N3 O7'
_chemical_formula_weight 345.29
_chemical_name_common
3',5'-di-O-acetyl-N(4)-hydroxy-5-fluoro-2'-deoxycytidine
_space_group_IT_number 5
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall 'C 2y'
_symmetry_space_group_name_H-M 'C 1 2 1'
_cell_angle_alpha 90.00
_cell_angle_beta 90.42(10)
_cell_angle_gamma 90.00
_cell_formula_units_Z 4
_cell_length_a 21.72(3)
_cell_length_b 8.720(10)
_cell_length_c 8.610(10)
_cell_measurement_temperature 293(2)
_cell_volume 1631(3)
_diffrn_ambient_pressure 101.3
_diffrn_ambient_temperature 293(2)
_exptl_crystal_density_diffrn 1.406
_cod_original_sg_symbol_H-M 'C 2'
_cod_database_code 1101099
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N3 N 0.21892(8) 0.1226(2) 0.33043(18) 0.0448(4) Uani 1 1 d . . .
H3 H 0.2403 0.1747 0.3963 0.060(8) Uiso 1 1 calc R . .
O2 O 0.20627(10) 0.3366(2) 0.18418(18) 0.0621(5) Uani 1 1 d . . .
N1 N 0.16373(9) 0.1144(2) 0.09983(19) 0.0486(4) Uani 1 1 d . . .
C4 C 0.21042(9) -0.0311(2) 0.3623(2) 0.0434(4) Uani 1 1 d . . .
F F 0.16693(11) -0.26195(19) 0.2667(3) 0.0875(7) Uani 1 1 d . . .
C2 C 0.19646(10) 0.1996(3) 0.2038(2) 0.0455(4) Uani 1 1 d . . .
C6 C 0.15392(12) -0.0407(3) 0.1219(3) 0.0562(5) Uani 1 1 d . . .
H6 H 0.1312 -0.0956 0.0487 0.100 Uiso 1 1 calc R . .
O4 O 0.26328(8) 0.01184(19) 0.57383(17) 0.0561(4) Uani 1 1 d . . .
H4 H 0.2793 -0.0300 0.6492 0.077(10) Uiso 1 1 calc R . .
O4' O 0.07502(7) 0.1464(2) -0.04660(15) 0.0521(4) Uani 1 1 d . . .
C1' C 0.13718(10) 0.1884(3) -0.0374(2) 0.0487(4) Uani 1 1 d . . .
H11 H 0.1407 0.3001 -0.0276 0.063(8) Uiso 1 1 calc R . .
N4 N 0.23149(8) -0.0975(2) 0.4852(2) 0.0491(4) Uani 1 1 d . . .
O3'1 O 0.11369(10) 0.2898(3) -0.3744(2) 0.0729(6) Uani 1 1 d . . .
C4' C 0.05667(11) 0.1227(3) -0.2048(2) 0.0525(5) Uani 1 1 d . . .
H41 H 0.0272 0.2029 -0.2340 0.051(7) Uiso 1 1 calc R . .
C2' C 0.16650(11) 0.1363(4) -0.1873(2) 0.0610(6) Uani 1 1 d . . .
H21 H 0.1995 0.2049 -0.2173 0.090(11) Uiso 1 1 calc R . .
H22 H 0.1828 0.0332 -0.1773 0.083(11) Uiso 1 1 calc R . .
O5'1 O 0.06999(14) -0.1460(3) -0.1792(3) 0.0934(8) Uani 1 1 d . . .
C3' C 0.11435(11) 0.1414(4) -0.3036(2) 0.0581(5) Uani 1 1 d . . .
H31 H 0.1179 0.0596 -0.3811 0.063(8) Uiso 1 1 calc R . .
C5' C 0.02548(15) -0.0298(4) -0.2192(4) 0.0711(7) Uani 1 1 d . . .
H51 H -0.0094 -0.0350 -0.1496 0.067(9) Uiso 1 1 calc R . .
H52 H 0.0107 -0.0449 -0.3247 0.083(10) Uiso 1 1 calc R . .
C5 C 0.17629(11) -0.1123(3) 0.2451(3) 0.0548(5) Uani 1 1 d . . .
C3'2 C 0.08712(12) 0.2977(6) -0.5160(3) 0.0796(11) Uani 1 1 d . . .
O3'3 O 0.06940(16) 0.1854(6) -0.5837(3) 0.1252(15) Uani 1 1 d . . .
C3'3 C 0.0841(2) 0.4595(8) -0.5710(7) 0.124(2) Uani 1 1 d . . .
H331 H 0.1048 0.4681 -0.6688 0.22(4) Uiso 1 1 calc R . .
H332 H 0.1037 0.5252 -0.4962 0.15(2) Uiso 1 1 calc R . .
H333 H 0.0418 0.4894 -0.5837 0.23(4) Uiso 1 1 calc R . .
C5'2 C 0.0480(5) -0.2878(6) -0.1718(9) 0.192(4) Uani 1 1 d . . .
O5'3 O -0.0029(4) -0.3200(6) -0.2013(11) 0.267(5) Uani 1 1 d . . .
C5'3 C 0.0932(7) -0.4009(7) -0.1162(15) 0.240(8) Uani 1 1 d . . .
H531 H 0.0963 -0.3953 -0.0051 0.23(4) Uiso 1 1 calc R . .
H532 H 0.1326 -0.3794 -0.1610 0.066(10) Uiso 1 1 calc R . .
H533 H 0.0801 -0.5019 -0.1462 0.33(7) Uiso 1 1 calc R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
N3 0.0570(8) 0.0419(8) 0.0350(7) -0.0004(6) -0.0229(6) -0.0014(7)
O2 0.0975(12) 0.0442(8) 0.0441(8) 0.0040(6) -0.0359(8) -0.0129(9)
N1 0.0665(9) 0.0408(8) 0.0381(7) -0.0005(6) -0.0281(7) 0.0008(8)
C4 0.0499(8) 0.0420(9) 0.0380(8) 0.0020(7) -0.0173(6) 0.0024(8)
F 0.1240(15) 0.0439(8) 0.0937(13) 0.0150(8) -0.0661(11) -0.0159(9)
C2 0.0578(9) 0.0439(9) 0.0346(8) -0.0003(7) -0.0207(7) -0.0022(8)
C6 0.0739(13) 0.0424(10) 0.0518(11) -0.0015(9) -0.0374(10) -0.0023(10)
O4 0.0780(10) 0.0489(8) 0.0408(7) 0.0002(6) -0.0314(7) 0.0023(7)
O4' 0.0548(7) 0.0687(10) 0.0324(6) -0.0047(6) -0.0166(5) 0.0064(7)
C1' 0.0626(10) 0.0467(10) 0.0366(8) 0.0027(8) -0.0249(7) 0.0032(9)
N4 0.0621(9) 0.0439(8) 0.0410(8) 0.0016(7) -0.0240(7) 0.0024(8)
O3'1 0.0901(12) 0.0817(14) 0.0465(8) 0.0166(9) -0.0181(8) 0.0008(11)
C4' 0.0615(10) 0.0579(12) 0.0378(8) -0.0033(9) -0.0258(8) 0.0079(10)
C2' 0.0571(10) 0.0827(17) 0.0431(9) 0.0038(11) -0.0128(8) 0.0095(12)
O5'1 0.130(2) 0.0585(12) 0.0908(15) -0.0188(11) -0.0558(14) 0.0132(13)
C3' 0.0719(12) 0.0693(14) 0.0327(8) -0.0032(9) -0.0167(8) 0.0101(12)
C5' 0.0819(16) 0.0670(15) 0.0636(14) -0.0037(12) -0.0383(13) -0.0033(14)
C5 0.0686(12) 0.0383(10) 0.0570(12) 0.0033(8) -0.0318(10) -0.0034(9)
C3'2 0.0543(11) 0.134(3) 0.0502(12) 0.0343(18) -0.0081(10) 0.0069(16)
O3'3 0.121(2) 0.197(4) 0.0573(12) 0.017(2) -0.0490(13) -0.026(3)
C3'3 0.0776(19) 0.172(6) 0.121(4) 0.098(4) 0.001(2) 0.018(3)
C5'2 0.307(10) 0.057(2) 0.207(7) -0.022(3) -0.186(7) -0.007(4)
O5'3 0.340(9) 0.095(3) 0.363(9) 0.044(4) -0.262(8) -0.088(4)
C5'3 0.374(18) 0.068(3) 0.275(12) -0.052(5) -0.201(13) 0.054(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N3 C2 1.368(3) . ?
N3 C4 1.380(3) . ?
N3 H3 0.8600 . ?
O2 C2 1.226(3) . ?
N1 C2 1.360(3) . ?
N1 C6 1.383(3) . ?
N1 C1' 1.462(3) . ?
C4 N4 1.287(3) . ?
C4 C5 1.435(3) . ?
F C5 1.334(3) . ?
C6 C5 1.320(3) . ?
C6 H6 0.9300 . ?
O4 N4 1.400(3) . ?
O4 H4 0.8200 . ?
O4' C1' 1.401(3) . ?
O4' C4' 1.431(3) . ?
C1' C2' 1.513(4) . ?
C1' H11 0.9800 . ?
O3'1 C3'2 1.347(4) . ?
O3'1 C3' 1.431(4) . ?
C4' C5' 1.497(4) . ?
C4' C3' 1.528(4) . ?
C4' H41 0.9800 . ?
C2' C3' 1.507(4) . ?
C2' H21 0.9700 . ?
C2' H22 0.9700 . ?
O5'1 C5'2 1.327(7) . ?
O5'1 C5' 1.441(4) . ?
C3' H31 0.9800 . ?
C5' H51 0.9700 . ?
C5' H52 0.9700 . ?
C3'2 O3'3 1.202(6) . ?
C3'2 C3'3 1.490(7) . ?
C3'3 H331 0.9600 . ?
C3'3 H332 0.9600 . ?
C3'3 H333 0.9600 . ?
C5'2 O5'3 1.167(10) . ?
C5'2 C5'3 1.468(11) . ?
C5'3 H531 0.9600 . ?
C5'3 H532 0.9600 . ?
C5'3 H533 0.9600 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 8816587
|
1101100.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/11/1101100.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101100
loop_
_publ_author_name
'Alejandro F. Barrero'
'Mar\'ia M. Herrador'
'Ram\'on J. \'Alvarez-Manzaneda'
'Miguel Quir\'os'
'Armando Lara'
'Jos\'e Qu\'ilez del Moral'
_publ_section_title
;
Longipinene derivatives from Santolina Viscosa
;
_journal_name_full 'Journal of Natural Products'
_journal_page_first 587
_journal_page_last 591
_journal_paper_doi 10.1021/np9904206
_journal_volume 63
_journal_year 2000
_chemical_formula_sum 'C15 H24 O2'
_chemical_formula_weight 236.34
_space_group_IT_number 5
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall 'C 2y'
_symmetry_space_group_name_H-M 'C 1 2 1'
_cell_angle_alpha 90.00
_cell_angle_beta 98.07(2)
_cell_angle_gamma 90.00
_cell_formula_units_Z 4
_cell_length_a 12.925(3)
_cell_length_b 6.3670(10)
_cell_length_c 16.628(3)
_cell_measurement_temperature 293(2)
_cell_volume 1354.8(5)
_diffrn_ambient_temperature 293(2)
_exptl_crystal_density_diffrn 1.159
_cod_original_sg_symbol_H-M 'C 2'
_cod_database_code 1101100
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.19064(16) 0.3443(5) 0.79994(12) 0.0337(4) Uani 1 1 d . . .
H1 H 0.2079 0.4873 0.7844 0.059(2) Uiso 1 1 d R . .
C2 C 0.26585(18) 0.2413(5) 0.86681(13) 0.0429(6) Uani 1 1 d . . .
C3 C 0.2450(2) 0.0461(5) 0.88544(15) 0.0496(6) Uani 1 1 d . . .
H3 H 0.2898 -0.0258 0.9246 0.059(2) Uiso 1 1 d R . .
C4 C 0.1483(2) -0.0612(5) 0.84363(15) 0.0511(6) Uani 1 1 d . . .
H41 H 0.1038 -0.1012 0.8835 0.059(2) Uiso 1 1 d R . .
H42 H 0.1680 -0.1879 0.8171 0.059(2) Uiso 1 1 d R . .
C5 C 0.08874(19) 0.0848(5) 0.78074(13) 0.0392(5) Uani 1 1 d . . .
H5 H 0.0255 0.0249 0.7497 0.059(2) Uiso 1 1 d R . .
C6 C 0.07627(17) 0.3071(5) 0.81814(13) 0.0373(5) Uani 1 1 d . . .
C7 C 0.17021(17) 0.1796(4) 0.72948(12) 0.0327(4) Uani 1 1 d . . .
H7 H 0.2306 0.0858 0.7313 0.059(2) Uiso 1 1 d R . .
C8 C 0.3563(2) 0.3688(7) 0.90620(19) 0.0665(9) Uani 1 1 d G . .
H81 H 0.3958 0.4214 0.8657 0.070(4) Uiso 1 1 d R . .
H82 H 0.4010 0.2860 0.9450 0.070(4) Uiso 1 1 d R . .
H83 H 0.3286 0.4845 0.9335 0.070(4) Uiso 1 1 d R . .
C9 C 0.0558(2) 0.3203(6) 0.90710(15) 0.0488(6) Uani 1 1 d G . .
H91 H 0.0984 0.2234 0.9414 0.070(4) Uiso 1 1 d R . .
H92 H -0.0166 0.2922 0.9099 0.070(4) Uiso 1 1 d R . .
H93 H 0.0722 0.4613 0.9250 0.070(4) Uiso 1 1 d R . .
C10 C -0.0067(2) 0.4508(6) 0.76928(16) 0.0505(6) Uani 1 1 d . . .
H101 H -0.0720 0.3733 0.7618 0.059(2) Uiso 1 1 d R . .
H102 H -0.0167 0.5716 0.8029 0.059(2) Uiso 1 1 d R . .
C11 C 0.0129(3) 0.5345(6) 0.68613(18) 0.0632(8) Uani 1 1 d . . .
H111 H -0.0473 0.6164 0.6631 0.059(2) Uiso 1 1 d R . .
H112 H 0.0728 0.6278 0.6934 0.059(2) Uiso 1 1 d R . .
C12 C 0.0293(2) 0.3653(6) 0.62746(16) 0.0556(7) Uani 1 1 d . . .
H121 H 0.0216 0.4277 0.5737 0.059(2) Uiso 1 1 d R . .
H122 H -0.0256 0.2613 0.6272 0.059(2) Uiso 1 1 d R . .
C13 C 0.13481(19) 0.2512(5) 0.64140(12) 0.0370(5) Uani 1 1 d . . .
C14 C 0.2235(2) 0.3884(5) 0.61728(15) 0.0474(6) Uani 1 1 d . . .
H141 H 0.2445 0.4890 0.6603 0.059(2) Uiso 1 1 d R . .
H142 H 0.2832 0.2996 0.6123 0.059(2) Uiso 1 1 d R . .
C15 C 0.1196(2) 0.0573(5) 0.58569(14) 0.0477(6) Uani 1 1 d . . .
H151 H 0.0609 -0.0229 0.5998 0.059(2) Uiso 1 1 d R . .
H152 H 0.1013 0.1049 0.5301 0.059(2) Uiso 1 1 d R . .
O1 O 0.1955(2) 0.5000 0.54224(12) 0.0600(6) Uani 1 1 d D . .
H1O H 0.194(3) 0.631(2) 0.554(2) 0.078(8) Uiso 1 1 d D . .
O2 O 0.20685(18) -0.0785(4) 0.58891(11) 0.0564(5) Uani 1 1 d D . .
H2O H 0.242(3) -0.045(6) 0.5500(16) 0.078(8) Uiso 1 1 d D . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0390(10) 0.0295(10) 0.0331(9) -0.0033(8) 0.0070(8) -0.0004(9)
C2 0.0376(11) 0.0571(15) 0.0335(10) -0.0080(11) 0.0032(9) 0.0057(11)
C3 0.0605(15) 0.0520(15) 0.0350(11) 0.0049(10) 0.0018(10) 0.0197(13)
C4 0.0787(18) 0.0340(12) 0.0411(12) 0.0046(10) 0.0107(12) 0.0028(13)
C5 0.0478(12) 0.0368(12) 0.0329(10) -0.0017(9) 0.0055(8) -0.0072(10)
C6 0.0381(10) 0.0410(12) 0.0338(10) -0.0037(9) 0.0086(8) 0.0018(9)
C7 0.0374(10) 0.0295(10) 0.0317(10) 0.0001(8) 0.0066(8) 0.0040(8)
C8 0.0501(15) 0.093(3) 0.0535(15) -0.0141(16) -0.0044(12) -0.0076(17)
C9 0.0510(13) 0.0580(16) 0.0402(12) -0.0082(11) 0.0159(10) 0.0011(13)
C10 0.0427(12) 0.0628(17) 0.0470(13) -0.0052(12) 0.0098(10) 0.0150(12)
C11 0.0713(19) 0.0604(18) 0.0562(16) 0.0046(14) 0.0027(13) 0.0251(16)
C12 0.0606(15) 0.0663(19) 0.0392(12) 0.0103(12) 0.0048(10) 0.0227(15)
C13 0.0483(12) 0.0346(11) 0.0284(9) 0.0000(8) 0.0068(8) 0.0055(9)
C14 0.0655(15) 0.0403(13) 0.0387(12) 0.0028(10) 0.0155(10) -0.0018(12)
C15 0.0645(15) 0.0455(14) 0.0334(11) -0.0048(10) 0.0080(10) -0.0012(12)
O1 0.1048(16) 0.0386(10) 0.0423(9) 0.0076(8) 0.0297(10) 0.0056(10)
O2 0.0941(15) 0.0384(10) 0.0407(9) 0.0007(8) 0.0228(9) 0.0141(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.519(3) . ?
C1 C7 1.567(3) . ?
C1 C6 1.568(3) . ?
C1 H1 0.9800 . ?
C2 C3 1.318(4) . ?
C2 C8 1.497(4) . ?
C3 C4 1.506(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.525(3) . ?
C4 H41 0.9700 . ?
C4 H42 0.9700 . ?
C5 C6 1.564(3) . ?
C5 C7 1.566(3) . ?
C5 H5 0.9800 . ?
C6 C9 1.541(3) . ?
C6 C10 1.550(3) . ?
C7 C13 1.541(3) . ?
C7 H7 0.9800 . ?
C8 H81 0.9600 . ?
C8 H82 0.9601 . ?
C8 H83 0.9600 . ?
C9 H91 0.9600 . ?
C9 H92 0.9600 . ?
C9 H93 0.9600 . ?
C10 C11 1.536(4) . ?
C10 H101 0.9700 . ?
C10 H102 0.9700 . ?
C11 C12 1.488(4) . ?
C11 H111 0.9700 . ?
C11 H112 0.9700 . ?
C12 C13 1.534(3) . ?
C12 H121 0.9700 . ?
C12 H122 0.9700 . ?
C13 C14 1.539(4) . ?
C13 C15 1.539(3) . ?
C14 O1 1.437(3) . ?
C14 H141 0.9700 . ?
C14 H142 0.9700 . ?
C15 O2 1.415(3) . ?
C15 H151 0.9700 . ?
C15 H152 0.9700 . ?
O1 H1O 0.858(10) . ?
O2 H2O 0.866(10) . ?
|
1101101.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/11/1101101.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101101
loop_
_publ_author_name
'Richard Harlow'
'Zhigang Li'
'Normal Herron'
'Harold Horowitz'
'Eugene McCarron'
'James Richardson'
'Brian Toby'
_publ_section_title
;
The Crystal Structure of the Gamma Phase of Vanadyl Phosphate,
gamma-VOPO4, Solved and Refined Using Both Synchrotron and Neutron
Powder Diffraction Data
;
_journal_name_full unpublished
_chemical_formula_structural VOPO4
_chemical_formula_sum 'O5 P V'
_chemical_formula_weight 323.82
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b a m'
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_cell_formula_units_Z 4
_cell_length_a 17.3970(5)
_cell_length_b 8.81986(23)
_cell_length_c 4.90794(12)
_cell_volume 753.07(5)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (40 times).
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
;
_cod_original_formula_sum 'O5 P1 V1'
_cod_database_code 1101101
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
V V(1) 0.12249(20) 0.3893(4) 0.5 1.0 Uiso 0.0174(14) 4
V V(2) 0.36471(22) 0.4197(4) 0.0726(9) 0.5 Uiso 0.0107(16) 8
P P(1) 0.19713(29) 0.5820(6) 0.0 1.0 Uiso 0.0208(13) 4
P P(2) 0.03178(31) 0.2336(6) 0.0 1.0 Uiso 0.0208(13) 4
O O(1) 0.1869(5) 0.2559(9) 0.5 1.0 Uiso 0.0304(30) 4
O O(2) 0.3693(6) 0.4181(12) 0.3778(17) 0.5 Uiso 0.0200(34) 8
O O(11) 0.15662(35) 0.5220(6) 0.2451(15) 1.0 Uiso 0.0469(20) 8
O O(12) 0.2811(5) 0.5349(11) 0.0 1.0 Uiso 0.0469(20) 4
O O(13) 0.1971(6) 0.7518(11) 0.0 1.0 Uiso 0.0469(20) 4
O O(21) 0.0526(4) 0.3190(7) 0.2559(14) 1.0 Uiso 0.0581(19) 8
O O(22) 0.0766(5) 0.0911(12) 0.0 1.0 Uiso 0.0581(19) 4
O O(23) -0.0525(7) 0.2070(11) 0.0 1.0 Uiso 0.0581(19) 4
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
V(1) O(1) 1.625(8) . 1_555 n
V(1) O(11) 1.813(6) . 1_555 n
V(1) O(11) 1.813(6) . -4_556 n
V(1) O(21) 1.816(6) . 1_555 n
V(1) O(21) 1.816(6) . -4_556 n
V(2) V(2) 0.713(9) . -4_555 n
V(2) O(2) 1.500(10) . 1_555 n
V(2) O(2) 2.212(9) . -4_555 n
V(2) O(12) 1.811(10) . 1_555 n
V(2) O(13) 1.864(10) . 2_545 n
V(2) O(22) 1.859(10) . 2_555 n
V(2) O(23) 1.857(10) . 3_555 n
P(1) O(11) 1.491(6) . 1_555 n
P(1) O(11) 1.491(6) . -4_555 n
P(1) O(12) 1.518(9) . 1_555 n
P(1) O(13) 1.498(9) . 1_555 n
P(2) O(21) 1.509(7) . 1_555 n
P(2) O(21) 1.509(7) . -4_555 n
P(2) O(22) 1.479(10) . 1_555 n
P(2) O(23) 1.485(12) . 1_555 n
O(1) V(1) 1.625(8) . 1_555 n
O(2) V(2) 1.500(10) . 1_555 n
O(2) V(2) 2.212(9) . -4_555 n
O(2) O(2) 1.199(17) . -4_556 n
O(11) V(1) 1.813(6) . 1_555 n
O(11) P(1) 1.491(6) . 1_555 n
O(12) V(2) 1.811(10) . 1_555 n
O(12) V(2) 1.811(10) . -4_555 n
O(12) P(1) 1.518(9) . 1_555 n
O(13) V(2) 1.864(10) . 2_555 n
O(13) V(2) 1.864(10) . -3_555 n
O(13) P(1) 1.498(9) . 1_555 n
O(21) V(1) 1.816(6) . 1_555 n
O(21) P(2) 1.509(7) . 1_555 n
O(22) V(2) 1.859(10) . 2_545 n
O(22) V(2) 1.859(10) . -3_545 n
O(22) P(2) 1.479(10) . 1_555 n
O(23) V(2) 1.857(10) . 3_455 n
O(23) V(2) 1.857(10) . -2_455 n
O(23) P(2) 1.485(12) . 1_555 n
|
1101102.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/11/1101102.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101102
loop_
_publ_author_name
'\'Angel Garc\'ia Raso'
'Juan J. Fiol'
'Ferran B\'adenas'
'Rosa Cons'
'\'Angel Terr\'on'
'Miguel Quir\'os'
_publ_section_title
;
Synthesis and structural studies of metal-acyclovir (ACV)
complexes: [Ni(or Co)(ACV)~2~(H~2~O)~4~]Cl~2~.2ACV,
[Zn(ACV)Cl~2~(H~2~O)], [Cd(ACV)Cl~2~].H~2~O and
[{Hg(ACV)Cl~2~}~x~]. Recognition of acyclovir by Ni-ACV
;
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first 167
_journal_page_last 173
_journal_year 1999
_chemical_formula_sum 'C8 H13 Cl2 N5 O4 Zn'
_chemical_formula_weight 379.50
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 97.841(7)
_cell_angle_beta 106.910(7)
_cell_angle_gamma 94.220(6)
_cell_formula_units_Z 2
_cell_length_a 7.7878(7)
_cell_length_b 8.6616(6)
_cell_length_c 10.9133(10)
_cell_measurement_temperature 293(2)
_cell_volume 692.74(10)
_diffrn_ambient_temperature 293(2)
_exptl_crystal_density_diffrn 1.819
_refine_ls_R_factor_obs 0.0327
_refine_ls_wR_factor_obs 0.0873
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
;
_cod_database_code 1101102
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn 0.03591(13) 0.02523(11) 0.03121(12) 0.00874(8) 0.00827(9) 0.00062(8)
Cl1 0.0311(2) 0.0575(3) 0.0363(2) 0.0083(2) 0.0054(2) 0.0060(2)
Cl2 0.0475(3) 0.0468(3) 0.0415(3) 0.0157(2) 0.0068(2) 0.0173(2)
N1 0.0270(7) 0.0277(7) 0.0241(6) 0.0055(5) 0.0008(5) -0.0027(5)
C2 0.0251(7) 0.0258(7) 0.0266(7) 0.0064(6) 0.0062(6) -0.0011(6)
N2 0.0406(9) 0.0356(8) 0.0329(8) 0.0158(6) -0.0043(7) -0.0082(7)
N3 0.0251(6) 0.0258(6) 0.0257(6) 0.0075(5) 0.0040(5) -0.0023(5)
C4 0.0210(7) 0.0244(7) 0.0224(7) 0.0039(5) 0.0061(5) 0.0003(5)
C5 0.0257(7) 0.0230(7) 0.0233(7) 0.0053(5) 0.0054(6) -0.0002(6)
C6 0.0288(8) 0.0231(7) 0.0253(7) 0.0032(6) 0.0057(6) -0.0004(6)
O6 0.0461(8) 0.0279(6) 0.0377(7) 0.0056(5) -0.0029(6) -0.0119(6)
N7 0.0314(7) 0.0260(6) 0.0257(6) 0.0078(5) 0.0064(5) 0.0015(5)
C8 0.0299(8) 0.0306(8) 0.0236(7) 0.0077(6) 0.0069(6) 0.0017(6)
N9 0.0246(6) 0.0266(6) 0.0220(6) 0.0041(5) 0.0046(5) -0.0010(5)
C10 0.0288(8) 0.0306(8) 0.0285(8) -0.0007(6) 0.0071(6) -0.0022(6)
O10 0.0294(6) 0.0294(6) 0.0378(7) 0.0101(5) 0.0089(5) -0.0013(5)
C11 0.0293(9) 0.0436(10) 0.0383(9) 0.0127(8) 0.0089(7) 0.0041(7)
C12 0.0284(9) 0.071(2) 0.0388(10) 0.0022(10) 0.0079(8) -0.0075(10)
O12 0.0460(9) 0.0527(9) 0.0366(7) -0.0025(7) 0.0147(7) -0.0186(7)
O1W 0.0775(13) 0.0379(8) 0.0316(7) 0.0042(6) 0.0091(8) 0.0026(8)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Zn Zn 0.16634(3) 0.20179(2) 0.21976(2) 0.03097(8) Uani 1 d . .
Cl1 Cl 0.41319(7) 0.13992(7) 0.16459(5) 0.04260(12) Uani 1 d . .
Cl2 Cl -0.03932(8) 0.28370(7) 0.06542(5) 0.04532(13) Uani 1 d . .
N1 N 0.2686(2) -0.1294(2) 0.56737(14) 0.0280(3) Uani 1 d . .
H1 H 0.3534(2) -0.1105(2) 0.64034(14) 0.034 Uiso 1 d R .
C2 C 0.1638(2) -0.2728(2) 0.5368(2) 0.0262(3) Uani 1 d . .
N2 N 0.2054(2) -0.3704(2) 0.6221(2) 0.0394(4) Uani 1 d . .
H21 H 0.1439(2) -0.4613(2) 0.6070(2) 0.047 Uiso 1 d R .
H22 H 0.2939(2) -0.3426(2) 0.6925(2) 0.047 Uiso 1 d R .
N3 N 0.0268(2) -0.3159(2) 0.42786(14) 0.0263(3) Uani 1 d . .
C4 C 0.0074(2) -0.2061(2) 0.34975(15) 0.0228(3) Uani 1 d . .
C5 C 0.1053(2) -0.0597(2) 0.3731(2) 0.0245(3) Uani 1 d . .
C6 C 0.2487(2) -0.0130(2) 0.4902(2) 0.0265(3) Uani 1 d . .
O6 O 0.3492(2) 0.1125(2) 0.52556(15) 0.0415(3) Uani 1 d . .
N7 N 0.0454(2) 0.0159(2) 0.26726(14) 0.0279(3) Uani 1 d . .
C8 C -0.0855(2) -0.0831(2) 0.1829(2) 0.0281(3) Uani 1 d . .
H8 H -0.1511(2) -0.0624(2) 0.1021(2) 0.034 Uiso 1 d R .
N9 N -0.1143(2) -0.2193(2) 0.22745(13) 0.0251(3) Uani 1 d . .
C10 C -0.2285(2) -0.3619(2) 0.1484(2) 0.0305(3) Uani 1 d . .
H101 H -0.2743(2) -0.3448(2) 0.0593(2) 0.037 Uiso 1 d R .
H102 H -0.1551(2) -0.4478(2) 0.1495(2) 0.037 Uiso 1 d R .
O10 O -0.3733(2) -0.4042(2) 0.19187(14) 0.0323(3) Uani 1 d . .
C11 C -0.5121(3) -0.3039(3) 0.1643(2) 0.0368(4) Uani 1 d . .
H111 H -0.5568(3) -0.3043(3) 0.0715(2) 0.044 Uiso 1 d R .
H112 H -0.4643(3) -0.1972(3) 0.2069(2) 0.044 Uiso 1 d R .
C12 C -0.6626(3) -0.3621(3) 0.2126(2) 0.0479(5) Uani 1 d . .
H121 H -0.7583(3) -0.2952(3) 0.1930(2) 0.057 Uiso 1 d R .
H122 H -0.7119(3) -0.4673(3) 0.1669(2) 0.057 Uiso 1 d R .
O12 O -0.6056(2) -0.3651(2) 0.3483(2) 0.0469(4) Uani 1 d D .
H12 H -0.5446(38) -0.2763(25) 0.3793(29) 0.056 Uiso 1 d D .
O1W O 0.2457(3) 0.3596(2) 0.3827(2) 0.0510(4) Uani 1 d D .
H11W H 0.2898(43) 0.3131(36) 0.4472(25) 0.061 Uiso 1 d D .
H12W H 0.2910(43) 0.4520(26) 0.3800(33) 0.061 Uiso 1 d D .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn O1W 1.996(2) . ?
Zn N7 2.0093(15) . ?
Zn Cl2 2.1976(6) . ?
Zn Cl1 2.2544(6) . ?
N1 C2 1.379(2) . ?
N1 C6 1.389(2) . ?
N1 Cl1 3.255(2) 2_656 ?
C2 N2 1.329(2) . ?
C2 N3 1.331(2) . ?
N2 N3 3.041(2) 2_546 ?
N2 Cl1 3.473(2) 2_656 ?
N3 C4 1.350(2) . ?
C4 N9 1.378(2) . ?
C4 C5 1.382(2) . ?
C5 N7 1.385(2) . ?
C5 C6 1.416(2) . ?
C6 O6 1.236(2) . ?
N7 C8 1.316(2) . ?
C8 N9 1.364(2) . ?
N9 C10 1.470(2) . ?
C10 O10 1.389(2) . ?
O10 C11 1.426(2) . ?
C11 C12 1.501(3) . ?
C12 O12 1.421(3) . ?
|
1101103.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/11/1101103.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101103
loop_
_publ_author_name
'\'Angel Garc\'ia Raso'
'Juan J. Fiol'
'Ferran B\'adenas'
'Rosa Cons'
'\'Angel Terr\'on'
'Miguel Quir\'os'
_publ_section_title
;
Synthesis and structural studies of metal-acyclovir (ACV)
complexes: [Ni(or Co)(ACV)~2~(H~2~O)~4~]Cl~2~.2ACV,
[Zn(ACV)Cl~2~(H~2~O)], [Cd(ACV)Cl~2~].H~2~O and
[{Hg(ACV)Cl~2~}~x~]. Recognition of acyclovir by Ni-ACV
;
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first 167
_journal_page_last 173
_journal_year 1999
_chemical_formula_sum 'C32 H52 Cl2 N20 Ni O16'
_chemical_formula_weight 1102.55
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-P 2yn'
_symmetry_space_group_name_H-M 'P 1 21/n 1'
_cell_angle_alpha 90.00
_cell_angle_beta 111.077(5)
_cell_angle_gamma 90.00
_cell_formula_units_Z 2
_cell_length_a 12.6672(8)
_cell_length_b 15.1340(12)
_cell_length_c 12.8273(11)
_cell_measurement_temperature 293(2)
_cell_volume 2294.5(3)
_diffrn_ambient_temperature 293(2)
_exptl_crystal_density_diffrn 1.596
_refine_ls_R_factor_obs 0.0383
_refine_ls_wR_factor_obs 0.0973
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
;
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_database_code 1101103
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ni 0.0240(2) 0.0172(2) 0.0338(2) -0.0010(2) 0.0113(2) -0.00037(15)
Cl 0.0441(4) 0.0747(5) 0.0511(4) 0.0024(4) 0.0126(3) -0.0056(4)
N1A 0.0329(10) 0.0249(10) 0.0392(11) 0.0015(8) 0.0211(9) -0.0018(8)
C2A 0.0328(12) 0.0218(11) 0.0305(11) 0.0014(9) 0.0121(9) -0.0005(9)
N2A 0.0481(13) 0.0212(10) 0.0627(14) 0.0013(10) 0.0344(11) -0.0032(9)
N3A 0.0335(10) 0.0196(9) 0.0363(10) -0.0003(7) 0.0168(9) -0.0004(8)
C4A 0.0260(10) 0.0204(10) 0.0255(10) 0.0001(8) 0.0088(9) 0.0004(8)
C5A 0.0266(11) 0.0187(10) 0.0267(10) 0.0003(8) 0.0100(9) -0.0003(8)
C6A 0.0298(11) 0.0229(11) 0.0298(11) 0.0006(9) 0.0122(9) 0.0008(9)
O6A 0.0487(10) 0.0277(9) 0.0558(11) 0.0019(8) 0.0362(9) 0.0057(8)
N7A 0.0262(9) 0.0201(9) 0.0326(10) -0.0009(7) 0.0122(8) -0.0013(7)
C8A 0.0288(11) 0.0207(11) 0.0340(12) -0.0004(9) 0.0134(9) -0.0025(9)
N9A 0.0286(9) 0.0218(9) 0.0332(10) -0.0012(7) 0.0157(8) 0.0010(7)
C10A 0.0335(12) 0.0299(12) 0.0441(14) -0.0013(10) 0.0194(11) 0.0050(10)
O10A 0.0577(11) 0.0293(9) 0.0440(10) -0.0039(7) 0.0302(9) -0.0013(8)
C11A 0.047(2) 0.047(2) 0.0430(14) 0.0041(12) 0.0201(12) -0.0062(13)
C12A 0.045(2) 0.060(2) 0.044(2) -0.0013(13) 0.0244(13) 0.0021(13)
O12A 0.0484(12) 0.080(2) 0.0435(11) -0.0097(11) 0.0186(10) -0.0060(11)
N1B 0.0331(10) 0.0276(10) 0.0417(11) -0.0040(9) 0.0141(9) -0.0030(8)
C2B 0.0316(12) 0.0270(12) 0.0366(13) 0.0005(10) 0.0033(10) -0.0022(10)
N2B 0.0476(14) 0.0246(11) 0.090(2) -0.0033(11) 0.0289(13) -0.0003(10)
N3B 0.0324(11) 0.0257(10) 0.0425(12) 0.0013(9) 0.0082(9) -0.0039(8)
C4B 0.0284(11) 0.0337(13) 0.0282(11) -0.0006(9) 0.0041(9) -0.0029(10)
C5B 0.0378(13) 0.0245(11) 0.0321(12) -0.0017(9) 0.0077(10) -0.0016(10)
C6B 0.0361(13) 0.0280(12) 0.0289(11) -0.0028(9) 0.0068(10) -0.0044(10)
O6B 0.0559(11) 0.0297(9) 0.0534(11) -0.0058(8) 0.0275(9) -0.0130(8)
N7B 0.0486(13) 0.0312(11) 0.0504(13) -0.0041(10) 0.0193(11) 0.0019(10)
C8B 0.046(2) 0.044(2) 0.049(2) -0.0047(12) 0.0187(13) 0.0063(12)
N9B 0.0325(11) 0.0418(12) 0.0386(11) 0.0006(9) 0.0120(9) -0.0011(9)
C10B 0.0389(15) 0.061(2) 0.049(2) 0.0102(14) 0.0170(13) -0.0019(13)
O10B 0.0686(14) 0.0684(15) 0.0563(13) 0.0121(11) 0.0334(11) 0.0141(12)
C11B 0.055(2) 0.118(3) 0.052(2) -0.003(2) 0.023(2) 0.019(2)
C12B 0.049(2) 0.067(2) 0.050(2) 0.0040(15) 0.0260(14) -0.0121(15)
O12B 0.0462(12) 0.090(2) 0.0409(11) 0.0038(11) 0.0193(9) -0.0136(11)
O1W 0.0300(9) 0.0254(9) 0.0520(11) 0.0045(8) 0.0149(8) -0.0018(7)
O2W 0.0383(9) 0.0219(8) 0.0370(9) -0.0008(7) 0.0095(7) 0.0051(7)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ni Ni 0.5000 0.5000 0.5000 0.02472(13) Uani 1 d S .
Cl Cl 0.11690(6) 0.63243(6) 0.57908(6) 0.0579(2) Uani 1 d . .
N1A N 0.6198(2) 0.81522(12) 0.4124(2) 0.0301(4) Uani 1 d . .
H1A H 0.6740(2) 0.82769(12) 0.3895(2) 0.036 Uiso 1 d R .
C2A C 0.5661(2) 0.88486(14) 0.4403(2) 0.0282(5) Uani 1 d . .
N2A N 0.6040(2) 0.96521(13) 0.4301(2) 0.0400(5) Uani 1 d . .
H21A H 0.5726(2) 1.01109(13) 0.4459(2) 0.048 Uiso 1 d R .
H22A H 0.6601(2) 0.97123(13) 0.4079(2) 0.048 Uiso 1 d R .
N3A N 0.4798(2) 0.87447(12) 0.4742(2) 0.0286(4) Uani 1 d . .
C4A C 0.4547(2) 0.78860(14) 0.4815(2) 0.0241(4) Uani 1 d . .
C5A C 0.5073(2) 0.71400(14) 0.4613(2) 0.0239(4) Uani 1 d . .
C6A C 0.5949(2) 0.72635(14) 0.4178(2) 0.0271(5) Uani 1 d . .
O6A O 0.6469(2) 0.67053(11) 0.3846(2) 0.0393(4) Uani 1 d . .
N7A N 0.4540(2) 0.63808(12) 0.4807(2) 0.0258(4) Uani 1 d . .
C8A C 0.3716(2) 0.66842(14) 0.5100(2) 0.0272(5) Uani 1 d . .
H8A H 0.3213(2) 0.63221(14) 0.5281(2) 0.033 Uiso 1 d R .
N9A N 0.3673(2) 0.75880(12) 0.5114(2) 0.0266(4) Uani 1 d . .
C10A C 0.2781(2) 0.8146(2) 0.5252(2) 0.0343(5) Uani 1 d . .
H101 H 0.2484(2) 0.8535(2) 0.4612(2) 0.041 Uiso 1 d R .
H102 H 0.2166(2) 0.7771(2) 0.5270(2) 0.041 Uiso 1 d R .
O10A O 0.3158(2) 0.86510(11) 0.62191(15) 0.0404(4) Uani 1 d . .
C11A C 0.3180(2) 0.8195(2) 0.7202(2) 0.0445(6) Uani 1 d . .
H111 H 0.3680(2) 0.7689(2) 0.7334(2) 0.053 Uiso 1 d R .
H112 H 0.2427(2) 0.7987(2) 0.7109(2) 0.053 Uiso 1 d R .
C12A C 0.3591(2) 0.8819(2) 0.8172(2) 0.0475(7) Uani 1 d . .
H121 H 0.3134(2) 0.9352(2) 0.8001(2) 0.057 Uiso 1 d R .
H122 H 0.3516(2) 0.8548(2) 0.8827(2) 0.057 Uiso 1 d R .
O12A O 0.4738(2) 0.9037(2) 0.8385(2) 0.0566(6) Uani 1 d D .
H12A H 0.5109(28) 0.9074(24) 0.9077(16) 0.068 Uiso 1 d D .
N1B N 0.6258(2) 0.82703(13) 0.7545(2) 0.0339(4) Uani 1 d . .
H1B H 0.5692(2) 0.83524(13) 0.7755(2) 0.041 Uiso 1 d R .
C2B C 0.6820(2) 0.9007(2) 0.7402(2) 0.0342(5) Uani 1 d . .
N2B N 0.6418(2) 0.97766(14) 0.7603(2) 0.0527(6) Uani 1 d . .
H21B H 0.6738(2) 1.02631(14) 0.7535(2) 0.063 Uiso 1 d R .
H22B H 0.5837(2) 0.97862(14) 0.7800(2) 0.063 Uiso 1 d R .
N3B N 0.7711(2) 0.89784(13) 0.7100(2) 0.0350(5) Uani 1 d . .
C4B C 0.7983(2) 0.8140(2) 0.6922(2) 0.0317(5) Uani 1 d . .
C5B C 0.7461(2) 0.7361(2) 0.7033(2) 0.0328(5) Uani 1 d . .
C6B C 0.6520(2) 0.7404(2) 0.7380(2) 0.0323(5) Uani 1 d . .
O6B O 0.5944(2) 0.67997(12) 0.7551(2) 0.0442(4) Uani 1 d . .
N7B N 0.7996(2) 0.66415(14) 0.6778(2) 0.0430(5) Uani 1 d . .
C8B C 0.8810(2) 0.6989(2) 0.6517(2) 0.0457(6) Uani 1 d . .
H8B H 0.9315(2) 0.6655(2) 0.6305(2) 0.055 Uiso 1 d R .
N9B N 0.8855(2) 0.78955(15) 0.6588(2) 0.0379(5) Uani 1 d . .
C10B C 0.9656(2) 0.8496(2) 0.6365(2) 0.0493(7) Uani 1 d . .
H103 H 1.0290(2) 0.8156(2) 0.6324(2) 0.059 Uiso 1 d R .
H104 H 0.9947(2) 0.8906(2) 0.6984(2) 0.059 Uiso 1 d R .
O10B O 0.9174(2) 0.8969(2) 0.5379(2) 0.0614(6) Uani 1 d . .
C11B C 0.9441(3) 0.8677(3) 0.4480(3) 0.0737(11) Uani 1 d . .
H113 H 1.0240(3) 0.8771(3) 0.4632(3) 0.088 Uiso 1 d R .
H114 H 0.9291(3) 0.8048(3) 0.4377(3) 0.088 Uiso 1 d R .
C12B C 0.8766(2) 0.9151(2) 0.3443(3) 0.0532(7) Uani 1 d . .
H123 H 0.8986(2) 0.8955(2) 0.2831(3) 0.064 Uiso 1 d R .
H124 H 0.8920(2) 0.9779(2) 0.3547(3) 0.064 Uiso 1 d R .
O12B O 0.7610(2) 0.9004(2) 0.3187(2) 0.0580(6) Uani 1 d D .
H12B H 0.7227(27) 0.9004(24) 0.2497(17) 0.070 Uiso 1 d D .
O1W O 0.34038(14) 0.47517(11) 0.4992(2) 0.0358(4) Uani 1 d D .
H11W H 0.3369(25) 0.4349(16) 0.5429(21) 0.043 Uiso 1 d D .
H12W H 0.2890(20) 0.4572(20) 0.4436(18) 0.043 Uiso 1 d D .
O2W O 0.44635(15) 0.48492(11) 0.32944(14) 0.0335(4) Uani 1 d D .
H21W H 0.4304(23) 0.4334(13) 0.3035(22) 0.040 Uiso 1 d D .
H22W H 0.3928(20) 0.5168(17) 0.2927(22) 0.040 Uiso 1 d D .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni O1W 2.053(2) 3_666 ?
Ni O1W 2.053(2) . ?
Ni O2W 2.057(2) . ?
Ni O2W 2.057(2) 3_666 ?
Ni N7A 2.160(2) . ?
Ni N7A 2.160(2) 3_666 ?
N1A C2A 1.369(3) . ?
N1A C6A 1.389(3) . ?
N1A O12B 2.803(3) . ?
C2A N3A 1.324(3) . ?
C2A N2A 1.331(3) . ?
N2A O10A 2.926(3) 3_676 ?
N2A O12B 3.001(3) . ?
N2A N3A 3.075(3) 3_676 ?
N3A C4A 1.349(3) . ?
C4A N9A 1.372(3) . ?
C4A C5A 1.382(3) . ?
C5A N7A 1.400(3) . ?
C5A C6A 1.422(3) . ?
C6A O6A 1.237(3) . ?
N7A C8A 1.313(3) . ?
C8A N9A 1.369(3) . ?
N9A C10A 1.471(3) . ?
C10A O10A 1.387(3) . ?
O10A C11A 1.428(3) . ?
C11A C12A 1.498(4) . ?
C12A O12A 1.418(3) . ?
O12A N1B 2.776(3) . ?
O12A N2B 2.885(3) . ?
O12A Cl 3.014(2) 4_676 ?
N1B C2B 1.371(3) . ?
N1B C6B 1.387(3) . ?
C2B N3B 1.319(3) . ?
C2B N2B 1.333(3) . ?
N2B N7B 2.954(3) 2_656 ?
N3B C4B 1.356(3) . ?
C4B N9B 1.371(3) . ?
C4B C5B 1.384(3) . ?
C5B N7B 1.383(3) . ?
C5B C6B 1.416(3) . ?
C6B O6B 1.238(3) . ?
N7B C8B 1.304(4) . ?
C8B N9B 1.375(4) . ?
N9B C10B 1.464(3) . ?
C10B O10B 1.390(3) . ?
O10B C11B 1.386(4) . ?
C11B C12B 1.482(5) . ?
C12B O12B 1.398(3) . ?
O12B Cl 2.998(2) 4_675 ?
O1W O6A 2.634(2) 3_666 ?
O1W N7B 3.138(3) 3_666 ?
O2W O6B 2.696(2) 3_666 ?
O2W N3B 2.824(3) 4_575 ?
|
1101104.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/11/1101104.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101104
loop_
_publ_author_name
'Mohammad Abul-Haj'
'Miguel Quir\'os'
'Juan M. Salas'
_publ_section_title
;
Diaquabis(4,5-dihydro-1,2,4-triazolo[1,5-a]pyrimidin-5-one-N^3^)
bis-(thyocianato)nickel(II)
;
_journal_name_full 'Acta Crystallographica, Section C'
_journal_page_first 934
_journal_page_last 935
_journal_paper_doi 10.1107/S0108270100007198
_journal_volume 56
_journal_year 2000
_chemical_formula_sum 'C12 H12 N10 Ni O4 S2'
_chemical_formula_weight 483.15
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 106.331(3)
_cell_angle_beta 108.534(3)
_cell_angle_gamma 105.041(3)
_cell_formula_units_Z 1
_cell_length_a 7.8040(3)
_cell_length_b 7.9946(3)
_cell_length_c 8.9870(3)
_cell_measurement_temperature 293(2)
_cell_volume 471.17(3)
_diffrn_ambient_temperature 293(2)
_exptl_crystal_density_diffrn 1.703
_refine_ls_R_factor_obs 0.0376
_refine_ls_wR_factor_obs 0.0971
_cod_duplicate_entry 2011228
_cod_database_code 1101104
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ni 0.0207(2) 0.0252(2) 0.0236(2) 0.00489(14) 0.00454(14) 0.00113(14)
N1 0.0430(12) 0.0359(11) 0.0463(12) 0.0204(10) 0.0137(10) 0.0022(9)
C2 0.0358(12) 0.0315(11) 0.0388(12) 0.0126(10) 0.0097(10) -0.0003(9)
N3 0.0290(9) 0.0289(9) 0.0265(9) 0.0087(7) 0.0063(7) 0.0012(7)
C3A 0.0290(10) 0.0272(10) 0.0259(9) 0.0102(8) 0.0093(8) 0.0069(8)
N4 0.0326(9) 0.0267(9) 0.0242(8) 0.0094(7) 0.0045(7) 0.0039(7)
C5 0.0297(10) 0.0317(11) 0.0256(10) 0.0059(8) 0.0057(8) 0.0095(9)
O5 0.0328(9) 0.0314(8) 0.0339(8) 0.0057(7) 0.0016(7) 0.0035(7)
C6 0.0418(13) 0.0445(14) 0.0285(11) 0.0148(10) 0.0053(10) 0.0138(11)
C7 0.0474(14) 0.0460(14) 0.0349(12) 0.0240(11) 0.0118(11) 0.0173(12)
N8 0.0360(10) 0.0314(10) 0.0323(10) 0.0156(8) 0.0112(8) 0.0073(8)
S 0.0265(3) 0.0352(3) 0.0590(4) 0.0067(3) 0.0162(3) 0.0007(2)
C1T 0.0287(10) 0.0305(10) 0.0299(10) 0.0114(8) 0.0118(8) 0.0087(8)
N1T 0.0276(9) 0.0355(10) 0.0340(10) 0.0090(8) 0.0090(8) 0.0039(8)
O1W 0.0290(8) 0.0295(8) 0.0419(9) 0.0023(7) 0.0095(7) 0.0044(7)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ni Ni 0.5000 0.5000 0.5000 0.02740(12) Uani 1 d S .
N1 N 0.4416(3) 0.6935(3) 0.0976(3) 0.0450(5) Uani 1 d . .
C2 C 0.5232(4) 0.6802(4) 0.2429(3) 0.0403(5) Uani 1 d . .
H2 H 0.6381(4) 0.7747(4) 0.3315(3) 0.048 Uiso 1 d R .
N3 N 0.4293(3) 0.5181(3) 0.2570(2) 0.0324(4) Uani 1 d . .
C3A C 0.2780(3) 0.4241(3) 0.1059(3) 0.0290(4) Uani 1 d . .
N4 N 0.1304(3) 0.2544(3) 0.0414(2) 0.0318(4) Uani 1 d . .
H4 H 0.1310(3) 0.1885(3) 0.1023(2) 0.038 Uiso 1 d R .
C5 C -0.0215(3) 0.1831(3) -0.1191(3) 0.0325(5) Uani 1 d . .
O5 O -0.1530(3) 0.0282(2) -0.1704(2) 0.0399(4) Uani 1 d . .
C6 C -0.0124(4) 0.3009(4) -0.2158(3) 0.0414(6) Uani 1 d . .
H6 H -0.1124(4) 0.2603(4) -0.3237(3) 0.050 Uiso 1 d R .
C7 C 0.1365(4) 0.4660(4) -0.1531(3) 0.0425(6) Uani 1 d . .
H7 H 0.1431(4) 0.5390(4) -0.2171(3) 0.051 Uiso 1 d R .
N8 N 0.2800(3) 0.5256(3) 0.0084(3) 0.0347(4) Uani 1 d . .
S S -0.17814(9) 0.12212(9) 0.28346(10) 0.0462(2) Uani 1 d . .
C1T C 0.0484(3) 0.2736(3) 0.3815(3) 0.0306(4) Uani 1 d . .
N1T N 0.2102(3) 0.3784(3) 0.4428(3) 0.0364(4) Uani 1 d . .
O1W O 0.4902(3) 0.7667(2) 0.5865(2) 0.0394(4) Uani 1 d D .
H11W H 0.3989(38) 0.7774(47) 0.6154(41) 0.047 Uiso 1 d D .
H12W H 0.5955(33) 0.8579(35) 0.6566(34) 0.047 Uiso 1 d D .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni N1T 2.040(2) . ?
Ni N1T 2.040(2) 2_666 ?
Ni O1W 2.085(2) 2_666 ?
Ni O1W 2.085(2) . ?
Ni N3 2.132(2) 2_666 ?
Ni N3 2.132(2) . ?
N1 C2 1.306(3) . ?
N1 N8 1.381(3) . ?
C2 N3 1.376(3) . ?
N3 C3A 1.322(3) . ?
C3A N4 1.351(3) . ?
C3A N8 1.352(3) . ?
N4 C5 1.382(3) . ?
N4 O5 2.834(3) 2 ?
C5 O5 1.232(3) . ?
C5 C6 1.453(3) . ?
C6 C7 1.334(4) . ?
C7 N8 1.374(3) . ?
S C1T 1.633(2) . ?
C1T N1T 1.161(3) . ?
O1W O5 2.728(2) 1_666 ?
O1W S 3.231(2) 2_566 ?
|
1101105.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/11/1101105.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101105
loop_
_publ_author_name
'Francisca Barrios'
'Juan M. Salas'
'M. Purificaci\'on S\'anchez'
'Miguel Quir\'os'
'Ren\'e Faure'
_publ_section_title
;
X-ray crystal structure of tetraaquabis(xanthosinato)
nickel(II) hexahydrate
;
_journal_name_full 'Journal of Chemical Crystallography'
_journal_page_first 1009
_journal_page_last 1013
_journal_paper_doi 10.1023/A:1009568616134
_journal_volume 29
_journal_year 1999
_chemical_formula_sum 'C20 H42 N8 Ni O22'
_chemical_formula_weight 805.33
_space_group_IT_number 1
_symmetry_cell_setting triclinic
_symmetry_space_group_name_Hall 'P 1'
_symmetry_space_group_name_H-M 'P 1'
_cell_angle_alpha 82.0240(10)
_cell_angle_beta 86.1550(10)
_cell_angle_gamma 70.9000(10)
_cell_formula_units_Z 1
_cell_length_a 7.1520(10)
_cell_length_b 8.8300(10)
_cell_length_c 13.7830(10)
_cell_measurement_temperature 293
_cell_volume 814.3(2)
_diffrn_ambient_temperature ?
_exptl_crystal_density_diffrn 1.642
_exptl_crystal_density_meas 1.250
_refine_ls_R_factor_obs 0.0309
_refine_ls_wR_factor_obs 0.0808
_cod_database_code 1101105
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ni 0.0175(2) 0.0120(2) 0.0176(2) -0.00221(11) -0.00278(12) -0.00368(12)
N1A 0.027(2) 0.015(2) 0.016(2) -0.0046(13) -0.0059(13) -0.0036(14)
C2A 0.013(2) 0.013(2) 0.025(2) -0.0001(15) -0.0016(14) -0.0032(15)
O2A 0.027(2) 0.0114(14) 0.034(2) -0.0003(12) -0.0096(13) -0.0043(12)
N3A 0.021(2) 0.013(2) 0.024(2) -0.0061(13) -0.0023(13) -0.0029(14)
C4A 0.015(2) 0.015(2) 0.019(2) -0.0038(15) -0.0015(14) -0.0045(15)
C5A 0.019(2) 0.015(2) 0.020(2) -0.0063(15) 0.0012(14) -0.005(2)
C6A 0.021(2) 0.013(2) 0.015(2) -0.0009(14) -0.0019(14) -0.0056(15)
O6A 0.045(2) 0.019(2) 0.020(2) -0.0078(12) -0.0080(13) -0.0066(13)
N7A 0.019(2) 0.016(2) 0.017(2) -0.0025(13) -0.0024(12) -0.0046(13)
C8A 0.025(2) 0.013(2) 0.022(2) -0.002(2) -0.003(2) -0.001(2)
N9A 0.027(2) 0.012(2) 0.019(2) -0.0035(13) -0.0041(13) -0.0033(14)
C1'A 0.024(2) 0.016(2) 0.022(2) -0.0044(14) -0.0049(14) -0.0037(14)
O1'A 0.0231(15) 0.038(2) 0.0188(13) -0.0060(11) -0.0032(10) 0.0026(12)
C2'A 0.024(2) 0.032(2) 0.027(2) -0.016(2) -0.0020(14) -0.008(2)
O2'A 0.031(2) 0.064(2) 0.049(2) -0.035(2) -0.0179(14) 0.016(2)
C3'A 0.029(2) 0.025(2) 0.020(2) -0.0064(13) -0.0010(13) -0.0072(14)
O3'A 0.044(2) 0.0277(14) 0.0271(14) -0.0087(10) -0.0102(12) -0.0114(12)
C4'A 0.028(2) 0.032(2) 0.016(2) -0.0063(13) -0.0073(13) -0.007(2)
C5'A 0.043(3) 0.043(3) 0.035(2) 0.006(2) 0.004(2) 0.000(2)
O5'A 0.040(2) 0.033(2) 0.045(2) 0.0006(13) -0.0041(14) 0.0033(14)
N1B 0.021(2) 0.014(2) 0.023(2) 0.0053(13) -0.0045(13) -0.0040(14)
C2B 0.017(2) 0.017(2) 0.028(2) -0.006(2) -0.001(2) -0.006(2)
O2B 0.022(2) 0.014(2) 0.037(2) 0.0020(12) -0.0057(12) -0.0021(12)
N3B 0.025(2) 0.015(2) 0.023(2) -0.0024(13) -0.0038(13) -0.0069(14)
C4B 0.015(2) 0.016(2) 0.021(2) -0.003(2) -0.0005(14) -0.0059(15)
C5B 0.016(2) 0.013(2) 0.016(2) -0.0009(14) -0.0039(13) -0.0029(15)
C6B 0.015(2) 0.015(2) 0.027(2) -0.004(2) -0.0026(15) -0.004(2)
O6B 0.039(2) 0.0157(15) 0.021(2) 0.0001(11) -0.0097(12) -0.0037(12)
N7B 0.022(2) 0.009(2) 0.020(2) -0.0028(13) -0.0030(13) -0.0019(13)
C8B 0.027(2) 0.018(2) 0.015(2) -0.003(2) -0.0025(15) -0.006(2)
N9B 0.022(2) 0.019(2) 0.018(2) -0.0045(13) -0.0022(13) -0.0041(14)
C1'B 0.027(2) 0.023(2) 0.019(2) -0.0077(15) -0.0031(14) -0.006(2)
O1'B 0.022(2) 0.036(2) 0.0260(14) -0.0069(12) -0.0023(11) 0.0025(12)
C2'B 0.020(2) 0.027(2) 0.029(2) -0.006(2) -0.0030(14) -0.007(2)
O2'B 0.056(2) 0.039(2) 0.033(2) -0.0030(13) -0.0155(14) -0.027(2)
C3'B 0.025(2) 0.031(2) 0.019(2) -0.0040(13) -0.0043(13) -0.0107(15)
O3'B 0.043(2) 0.048(2) 0.0218(15) 0.0085(13) -0.0122(13) -0.019(2)
C4'B 0.025(2) 0.040(2) 0.020(2) -0.0086(15) 0.0017(13) -0.007(2)
C5'B 0.029(2) 0.064(3) 0.030(2) -0.008(2) 0.001(2) -0.022(2)
O5'B 0.046(2) 0.039(2) 0.033(2) 0.0006(14) -0.0141(15) -0.018(2)
O1W 0.023(2) 0.018(2) 0.026(2) 0.0039(12) -0.0083(12) -0.0083(13)
O2W 0.021(2) 0.0124(14) 0.026(2) 0.0003(11) 0.0021(12) -0.0027(11)
O3W 0.025(2) 0.014(2) 0.030(2) -0.0035(12) -0.0100(13) -0.0036(13)
O4W 0.020(2) 0.0179(15) 0.0226(15) -0.0052(11) -0.0039(11) -0.0076(12)
O5W 0.063(3) 0.045(2) 0.029(2) -0.0013(14) -0.004(2) -0.017(2)
O6W 0.045(2) 0.067(3) 0.063(2) -0.032(2) -0.005(2) -0.007(2)
O7W 0.045(2) 0.115(4) 0.028(2) -0.003(2) -0.001(2) -0.009(2)
O8W 0.055(2) 0.054(2) 0.046(2) 0.003(2) -0.006(2) -0.024(2)
O9W 0.038(2) 0.049(2) 0.039(2) -0.0111(15) 0.0034(14) -0.007(2)
O10W 0.057(3) 0.036(2) 0.049(2) 0.007(2) -0.002(2) -0.019(2)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ni Ni 0.5000 0.5000 0.5000 0.01581(10) Uani 1 d . .
N1A N 0.1472(6) 1.1084(4) 0.3794(3) 0.0196(8) Uani 1 d . .
H1A H 0.0942(6) 1.1472(4) 0.3233(3) 0.024 Uiso 1 d R .
C2A C 0.1389(6) 1.2190(5) 0.4426(3) 0.0172(8) Uani 1 d . .
O2A O 0.0684(5) 1.3656(4) 0.4097(2) 0.0244(7) Uani 1 d . .
N3A N 0.2106(6) 1.1692(4) 0.5330(3) 0.0198(8) Uani 1 d . .
C4A C 0.2823(6) 1.0077(5) 0.5545(3) 0.0163(8) Uani 1 d . .
C5A C 0.2976(6) 0.8906(5) 0.4940(3) 0.0178(8) Uani 1 d . .
C6A C 0.2315(6) 0.9419(5) 0.3966(3) 0.0165(8) Uani 1 d . .
O6A O 0.2435(6) 0.8582(4) 0.3293(2) 0.0279(7) Uani 1 d . .
N7A N 0.3859(6) 0.7374(4) 0.5442(2) 0.0174(7) Uani 1 d . .
C8A C 0.4166(7) 0.7623(5) 0.6318(3) 0.0211(9) Uani 1 d . .
H8A H 0.4724(7) 0.6803(5) 0.6817(3) 0.025 Uiso 1 d R .
N9A N 0.3580(6) 0.9235(4) 0.6425(3) 0.0202(7) Uani 1 d . .
C1'A C 0.3825(6) 0.9928(5) 0.7299(3) 0.0208(8) Uani 1 d . .
H11A H 0.4057(6) 1.0964(5) 0.7106(3) 0.025 Uiso 1 d R .
O1'A O 0.5459(4) 0.8831(4) 0.7803(2) 0.0292(7) Uani 1 d . .
C2'A C 0.2118(7) 1.0127(5) 0.8049(3) 0.0270(9) Uani 1 d . .
H21A H 0.1652(7) 0.9191(5) 0.8096(3) 0.032 Uiso 1 d R .
O2'A O 0.0522(5) 1.1549(5) 0.7828(3) 0.0519(10) Uani 1 d D .
H22A H -0.0148(86) 1.1462(77) 0.7355(35) 0.062 Uiso 1 d D .
C3'A C 0.3100(6) 1.0105(4) 0.8998(3) 0.0248(7) Uani 1 d . .
H31A H 0.2455(6) 0.9635(4) 0.9554(3) 0.030 Uiso 1 d R .
O3'A O 0.3010(5) 1.1675(3) 0.9138(2) 0.0321(6) Uani 1 d D .
H32A H 0.3971(57) 1.1793(63) 0.9426(36) 0.039 Uiso 1 d D .
C4'A C 0.5205(6) 0.8975(5) 0.8833(2) 0.0257(8) Uani 1 d . .
H41A H 0.6159(6) 0.9451(5) 0.9031(2) 0.031 Uiso 1 d R .
C5'A C 0.5563(8) 0.7331(6) 0.9386(4) 0.0451(13) Uani 1 d . .
H51A H 0.5295(8) 0.7423(6) 1.0079(4) 0.054 Uiso 1 d R .
H52A H 0.4670(8) 0.6832(6) 0.9166(4) 0.054 Uiso 1 d R .
O5'A O 0.7577(5) 0.6335(4) 0.9257(3) 0.0434(8) Uani 1 d D .
H53A H 0.7701(98) 0.5457(44) 0.9040(42) 0.052 Uiso 1 d D .
N1B N 0.8645(6) -0.1147(4) 0.6159(3) 0.0203(8) Uani 1 d . .
H1B H 0.9145(6) -0.1552(4) 0.6724(3) 0.024 Uiso 1 d R .
C2B C 0.8709(7) -0.2233(5) 0.5511(3) 0.0199(9) Uani 1 d . .
O2B O 0.9391(5) -0.3717(4) 0.5816(3) 0.0257(7) Uani 1 d . .
N3B N 0.8036(6) -0.1689(4) 0.4598(3) 0.0208(8) Uani 1 d . .
C4B C 0.7325(6) -0.0068(5) 0.4412(3) 0.0169(8) Uani 1 d . .
C5B C 0.7143(6) 0.1074(5) 0.5038(3) 0.0154(8) Uani 1 d . .
C6B C 0.7871(7) 0.0508(5) 0.5996(3) 0.0192(9) Uani 1 d . .
O6B O 0.7854(5) 0.1331(4) 0.6663(2) 0.0261(7) Uani 1 d . .
N7B N 0.6282(6) 0.2622(4) 0.4550(3) 0.0175(7) Uani 1 d . .
C8B C 0.5982(7) 0.2382(5) 0.3665(3) 0.0198(9) Uani 1 d . .
H8B H 0.5426(7) 0.3218(5) 0.3175(3) 0.024 Uiso 1 d R .
N9B N 0.6576(6) 0.0776(4) 0.3533(3) 0.0199(7) Uani 1 d . .
C1'B C 0.6698(7) 0.0028(5) 0.2636(3) 0.0227(9) Uani 1 d . .
H11B H 0.6592(7) -0.1055(5) 0.2817(3) 0.027 Uiso 1 d R .
O1'B O 0.8515(4) -0.0114(4) 0.2141(2) 0.0306(7) Uani 1 d . .
C2'B C 0.5096(6) 0.0985(5) 0.1891(3) 0.0251(8) Uani 1 d . .
H21B H 0.3877(6) 0.1613(5) 0.2210(3) 0.030 Uiso 1 d R .
O2'B O 0.4763(6) -0.0074(4) 0.1291(2) 0.0393(7) Uani 1 d D .
H22B H 0.4605(88) -0.0962(43) 0.1579(38) 0.047 Uiso 1 d D .
C3'B C 0.6104(6) 0.2051(5) 0.1260(3) 0.0243(7) Uani 1 d . .
H31B H 0.6037(6) 0.2977(5) 0.1595(3) 0.029 Uiso 1 d R .
O3'B O 0.5255(5) 0.2605(4) 0.0332(2) 0.0374(7) Uani 1 d D .
H32B H 0.6009(72) 0.2806(68) -0.0150(31) 0.045 Uiso 1 d D .
C4'B C 0.8254(6) 0.0927(5) 0.1226(3) 0.0289(8) Uani 1 d . .
H41B H 0.8417(6) 0.0273(5) 0.0688(3) 0.035 Uiso 1 d R .
C5'B C 0.9812(7) 0.1747(6) 0.1117(3) 0.0391(10) Uani 1 d . .
H51B H 1.1113(7) 0.0948(6) 0.1076(3) 0.047 Uiso 1 d R .
H52B H 0.9613(7) 0.2494(6) 0.0518(3) 0.047 Uiso 1 d R .
O5'B O 0.9713(6) 0.2591(5) 0.1948(3) 0.0379(8) Uani 1 d D .
H53B H 0.9773(92) 0.3519(39) 0.1718(41) 0.045 Uiso 1 d D .
O1W O 0.3116(5) 0.5501(4) 0.3882(2) 0.0220(6) Uani 1 d D .
H11W H 0.2340(60) 0.4920(50) 0.3989(36) 0.026 Uiso 1 d D .
H12W H 0.2692(79) 0.6525(26) 0.3723(36) 0.026 Uiso 1 d D .
O2W O 0.7003(5) 0.5768(4) 0.4019(2) 0.0209(6) Uani 1 d D .
H21W H 0.7456(73) 0.6493(48) 0.4168(34) 0.025 Uiso 1 d D .
H22W H 0.8172(42) 0.5072(50) 0.4020(35) 0.025 Uiso 1 d D .
O3W O 0.6952(5) 0.4471(4) 0.6121(2) 0.0232(7) Uani 1 d D .
H31W H 0.7476(80) 0.3469(31) 0.6365(37) 0.028 Uiso 1 d D .
H32W H 0.8003(48) 0.4771(55) 0.6065(38) 0.028 Uiso 1 d D .
O4W O 0.3044(5) 0.4220(4) 0.5935(2) 0.0193(6) Uani 1 d D .
H41W H 0.2904(73) 0.3396(41) 0.5716(33) 0.023 Uiso 1 d D .
H42W H 0.1902(45) 0.4963(47) 0.5825(34) 0.023 Uiso 1 d D .
O5W O 0.3686(7) 0.4217(5) 0.7893(3) 0.0459(9) Uani 1 d D .
H51W H 0.3743(97) 0.4151(73) 0.7276(18) 0.055 Uiso 1 d D .
H52W H 0.3704(108) 0.3278(42) 0.8156(46) 0.055 Uiso 1 d D .
O6W O 0.1792(7) 0.7317(6) 0.1445(3) 0.0583(11) Uani 1 d D .
H61W H 0.3045(39) 0.7146(92) 0.1492(53) 0.070 Uiso 1 d D .
H62W H 0.0941(85) 0.8083(61) 0.1713(48) 0.070 Uiso 1 d D .
O7W O 0.5724(7) 0.6419(8) 0.2035(3) 0.0675(14) Uani 1 d D .
H71W H 0.6861(63) 0.6155(99) 0.1729(53) 0.081 Uiso 1 d D .
H72W H 0.5634(124) 0.6617(92) 0.2636(24) 0.081 Uiso 1 d D .
O8W O 0.9394(6) 0.5634(5) 0.1081(3) 0.0509(9) Uani 1 d D .
H81W H 0.9226(102) 0.5960(78) 0.0455(18) 0.061 Uiso 1 d D .
H82W H 1.0345(71) 0.6052(74) 0.1066(49) 0.061 Uiso 1 d D .
O9W O 0.7328(6) 0.3611(5) 0.8749(3) 0.0434(8) Uani 1 d D .
H91W H 0.6323(62) 0.3873(75) 0.8366(38) 0.052 Uiso 1 d D .
H92W H 0.8433(61) 0.2836(59) 0.8649(49) 0.052 Uiso 1 d D .
O10W O 0.0434(7) 0.7154(5) 0.7987(3) 0.0475(10) Uani 1 d D .
H01W H -0.0543(70) 0.7082(79) 0.8367(42) 0.057 Uiso 1 d D .
H02W H 0.1298(78) 0.6215(42) 0.8031(47) 0.057 Uiso 1 d D .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni O1W 2.021(3) . ?
Ni O3W 2.054(3) . ?
Ni O4W 2.058(3) . ?
Ni O2W 2.113(3) . ?
Ni N7A 2.145(4) . ?
Ni N7B 2.158(3) . ?
N1A C2A 1.381(6) . ?
N1A C6A 1.387(5) . ?
N1A O5'B 2.868(5) 1_465 ?
C2A O2A 1.256(5) . ?
C2A N3A 1.339(6) . ?
N3A C4A 1.345(5) . ?
C4A N9A 1.376(5) . ?
C4A C5A 1.389(6) . ?
C5A N7A 1.396(6) . ?
C5A C6A 1.418(6) . ?
C6A O6A 1.245(5) . ?
O6A O1W 2.622(5) . ?
N7A C8A 1.302(5) . ?
C8A N9A 1.372(5) . ?
N9A C1'A 1.469(5) . ?
C1'A O1'A 1.403(5) . ?
C1'A C2'A 1.527(6) . ?
O1'A C4'A 1.437(4) . ?
C2'A O2'A 1.405(5) . ?
C2'A C3'A 1.521(5) . ?
O2'A O6B 2.644(5) 1_465 ?
C3'A O3'A 1.406(4) . ?
C3'A C4'A 1.532(5) . ?
O3'A O3'B 2.748(4) 1_566 ?
C4'A C5'A 1.493(6) . ?
C5'A O5'A 1.435(6) . ?
O5'A O9W 2.659(5) . ?
N1B C6B 1.374(5) . ?
N1B C2B 1.387(6) . ?
N1B O10W 2.892(6) 1_645 ?
C2B O2B 1.260(5) . ?
C2B N3B 1.344(6) . ?
N3B C4B 1.346(5) . ?
C4B N9B 1.374(5) . ?
C4B C5B 1.385(6) . ?
C5B N7B 1.396(5) . ?
C5B C6B 1.416(6) . ?
C6B O6B 1.246(5) . ?
O6B O3W 2.642(4) . ?
N7B C8B 1.310(5) . ?
C8B N9B 1.375(5) . ?
N9B C1'B 1.465(5) . ?
C1'B O1'B 1.403(5) . ?
C1'B C2'B 1.537(6) . ?
O1'B C4'B 1.438(5) . ?
C2'B O2'B 1.415(5) . ?
C2'B C3'B 1.514(6) . ?
O2'B O7W 2.988(7) 1_545 ?
C3'B O3'B 1.408(4) . ?
C3'B C4'B 1.535(5) . ?
O3'B O9W 2.763(5) 1_554 ?
C4'B C5'B 1.505(6) . ?
C5'B O5'B 1.436(6) . ?
O5'B O8W 2.728(6) . ?
O1W O2A 2.724(5) 1_545 ?
O2W O2A 2.681(4) 1_645 ?
O2W N3B 2.808(5) 1_565 ?
O2W O7W 2.863(5) . ?
O3W O2B 2.706(5) 1_565 ?
O4W O2B 2.652(4) 1_465 ?
O4W O5W 2.767(4) . ?
O4W N3A 2.775(5) 1_545 ?
O5W O3'A 2.784(5) 1_545 ?
O5W O9W 2.791(6) . ?
O5W O10W 2.873(6) . ?
O6W O7W 2.805(7) . ?
O6W O1'B 2.895(5) 1_465 ?
O7W O8W 2.775(6) . ?
O8W O6W 2.718(7) 1_655 ?
O8W O5'A 2.807(5) 1_554 ?
O9W O2'A 2.771(5) 1_645 ?
O10W O5'A 2.810(6) 1_455 ?
|
1101106.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/11/1101106.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101106
loop_
_publ_author_name
'Francisco Hueso-Ure\~na'
'Antonio L. Pe\~nas-Chamorro'
'Miguel N. Moreno-Carretero'
'Miguel Quir\'os'
'Juan M. Salas'
_publ_section_title
;
Synthesis, spectral and XRD studies on three O-nitrito-complexes
with new N,N,O-tridentate Schiff bases derived from
6-amino-5-formyl-1,3-dimethyluracil and semicarbazide,
acetylhydrazine and benzoylhydrazine
;
_journal_name_full Polyhedron
_journal_page_first 351
_journal_page_last 360
_journal_paper_doi 10.1016/S0277-5387(98)00303-9
_journal_volume 18
_journal_year 1999
_chemical_formula_sum 'C14 H16 N6 O6 Zn'
_chemical_formula_weight 429.70
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_cell_angle_alpha 90.00
_cell_angle_beta 99.245(8)
_cell_angle_gamma 90.00
_cell_formula_units_Z 4
_cell_length_a 7.3518(8)
_cell_length_b 21.308(2)
_cell_length_c 11.0976(12)
_cell_measurement_temperature 293(2)
_cell_volume 1715.9(3)
_diffrn_ambient_temperature 293(2)
_exptl_crystal_density_diffrn 1.663
_refine_ls_R_factor_obs 0.0621
_refine_ls_wR_factor_obs 0.1572
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_database_code 1101106
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn 0.0387(3) 0.0356(3) 0.0219(3) -0.0034(2) 0.0084(2) -0.0050(3)
N1 0.046(2) 0.031(2) 0.020(2) -0.0003(15) 0.010(2) -0.001(2)
C1 0.073(4) 0.033(3) 0.034(3) -0.002(2) 0.023(3) -0.010(3)
C2 0.046(3) 0.037(3) 0.023(2) 0.004(2) 0.013(2) 0.005(2)
O2 0.092(3) 0.044(2) 0.030(2) 0.009(2) 0.024(2) -0.002(2)
N3 0.053(2) 0.039(2) 0.019(2) 0.001(2) 0.011(2) 0.007(2)
C3 0.091(5) 0.057(4) 0.019(2) 0.000(2) 0.017(3) 0.003(3)
C4 0.036(2) 0.037(2) 0.021(2) 0.000(2) 0.008(2) 0.008(2)
O4 0.062(2) 0.037(2) 0.023(2) -0.0048(14) 0.007(2) 0.001(2)
C5 0.032(2) 0.029(2) 0.016(2) 0.000(2) 0.005(2) 0.005(2)
C51 0.036(2) 0.031(2) 0.022(2) -0.003(2) 0.007(2) 0.003(2)
N51 0.036(2) 0.035(2) 0.021(2) 0.000(2) 0.009(2) -0.005(2)
N52 0.037(2) 0.034(2) 0.024(2) 0.001(2) 0.006(2) -0.005(2)
C52 0.031(2) 0.040(3) 0.027(2) 0.003(2) 0.008(2) -0.005(2)
O52 0.057(2) 0.044(2) 0.025(2) -0.0013(15) 0.013(2) -0.011(2)
C1F 0.031(2) 0.036(2) 0.036(3) 0.010(2) 0.007(2) 0.002(2)
C2F 0.044(3) 0.042(3) 0.046(3) 0.007(2) 0.008(2) 0.002(2)
C3F 0.062(4) 0.039(3) 0.071(4) 0.012(3) 0.009(3) -0.005(3)
C4F 0.071(4) 0.055(4) 0.072(5) 0.029(4) 0.019(4) -0.007(4)
C5F 0.083(5) 0.070(5) 0.049(4) 0.022(3) 0.025(3) -0.011(4)
C6F 0.061(4) 0.053(3) 0.033(3) 0.009(2) 0.013(3) -0.009(3)
C6 0.029(2) 0.032(2) 0.020(2) 0.000(2) 0.003(2) 0.003(2)
N6 0.048(2) 0.035(2) 0.021(2) -0.006(2) 0.010(2) -0.007(2)
N1N 0.069(4) 0.047(3) 0.057(3) -0.008(2) 0.028(3) -0.004(3)
O1N 0.034(2) 0.042(2) 0.053(2) -0.012(2) 0.018(2) -0.007(2)
O2N 0.051(2) 0.049(2) 0.040(2) -0.017(2) 0.009(2) -0.018(2)
O1W 0.038(2) 0.032(2) 0.028(2) 0.0005(14) 0.0068(14) -0.002(2)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Zn Zn 0.32833(8) 0.10296(3) 0.62556(5) 0.0317(2) Uani 1 d . .
N1 N 0.4535(6) 0.1804(2) 0.2906(3) 0.0318(9) Uani 1 d . .
C1 C 0.5170(9) 0.2427(2) 0.3325(5) 0.0451(13) Uani 1 d . .
H11 H 0.6082(39) 0.2388(3) 0.4044(21) 0.054 Uiso 1 d R .
H12 H 0.4147(13) 0.2668(7) 0.3511(34) 0.054 Uiso 1 d R .
H13 H 0.5700(50) 0.2634(7) 0.2696(14) 0.054 Uiso 1 d R .
C2 C 0.4404(7) 0.1688(2) 0.1660(4) 0.0346(11) Uani 1 d . .
O2 O 0.4691(7) 0.2105(2) 0.0965(3) 0.0537(11) Uani 1 d . .
N3 N 0.3928(7) 0.1095(2) 0.1254(3) 0.0362(9) Uani 1 d . .
C3 C 0.3854(11) 0.0966(3) -0.0050(5) 0.055(2) Uani 1 d . .
H31 H 0.2677(24) 0.1094(19) -0.0485(7) 0.066 Uiso 1 d R .
H32 H 0.4021(60) 0.0524(4) -0.0169(6) 0.066 Uiso 1 d R .
H33 H 0.4812(38) 0.1195(16) -0.0352(10) 0.066 Uiso 1 d R .
C4 C 0.3494(7) 0.0611(2) 0.2000(4) 0.0309(10) Uani 1 d . .
O4 O 0.3119(6) 0.0084(2) 0.1533(3) 0.0408(9) Uani 1 d . .
C5 C 0.3476(6) 0.0761(2) 0.3262(4) 0.0258(9) Uani 1 d . .
C51 C 0.2806(6) 0.0275(2) 0.3943(4) 0.0292(9) Uani 1 d . .
H51 H 0.2431(6) -0.0094(2) 0.3529(4) 0.035 Uiso 1 d R .
N51 N 0.2674(6) 0.0301(2) 0.5091(3) 0.0303(8) Uani 1 d . .
N52 N 0.2010(6) -0.0236(2) 0.5598(4) 0.0317(9) Uani 1 d D .
C52 C 0.2025(7) -0.0223(2) 0.6808(4) 0.0321(10) Uani 1 d . .
H52 H 0.1459(70) -0.0507(21) 0.5046(39) 0.039 Uiso 1 d D .
O52 O 0.2563(5) 0.0252(2) 0.7402(3) 0.0412(9) Uani 1 d . .
C1F C 0.1417(7) -0.0794(2) 0.7403(5) 0.0343(10) Uani 1 d . .
C2F C 0.0847(8) -0.1344(3) 0.6776(5) 0.0438(12) Uani 1 d . .
H2F H 0.0857(8) -0.1368(3) 0.5941(5) 0.053 Uiso 1 d R .
C3F C 0.0272(9) -0.1853(3) 0.7388(7) 0.058(2) Uani 1 d . .
H3F H -0.0121(9) -0.2217(3) 0.6962(7) 0.069 Uiso 1 d R .
C4F C 0.0273(10) -0.1819(3) 0.8633(7) 0.065(2) Uani 1 d . .
H4F H -0.0122(10) -0.2160(3) 0.9048(7) 0.078 Uiso 1 d R .
C5F C 0.0856(11) -0.1289(4) 0.9243(6) 0.065(2) Uani 1 d . .
H5F H 0.0887(11) -0.1273(4) 1.0084(6) 0.079 Uiso 1 d R .
C6F C 0.1411(9) -0.0767(3) 0.8649(5) 0.0488(14) Uani 1 d . .
H6F H 0.1774(9) -0.0403(3) 0.9084(5) 0.059 Uiso 1 d R .
C6 C 0.4000(6) 0.1368(2) 0.3720(4) 0.0272(9) Uani 1 d . .
N6 N 0.3992(6) 0.1531(2) 0.4861(3) 0.0340(9) Uani 1 d D .
H6 H 0.4433(74) 0.1908(14) 0.5076(51) 0.041 Uiso 1 d D .
N1N N -0.0030(8) 0.1497(2) 0.7014(5) 0.0556(14) Uani 1 d . .
O1N O 0.1669(5) 0.1589(2) 0.7030(4) 0.0420(9) Uani 1 d . .
O2N O -0.1100(6) 0.1156(2) 0.6324(3) 0.0463(10) Uani 1 d . .
O1W O 0.5764(5) 0.1039(2) 0.7376(3) 0.0328(7) Uani 1 d D .
H11W H 0.6408(70) 0.1087(27) 0.6815(40) 0.039 Uiso 1 d D .
H12W H 0.5993(80) 0.0671(13) 0.7605(51) 0.039 Uiso 1 d D .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn O1N 1.974(4) . ?
Zn N6 2.016(4) . ?
Zn N51 2.024(4) . ?
Zn O1W 2.036(4) . ?
Zn O52 2.205(4) . ?
N1 C2 1.392(6) . ?
N1 C6 1.396(6) . ?
N1 C1 1.458(6) . ?
C2 O2 1.217(6) . ?
C2 N3 1.368(7) . ?
N3 C4 1.392(6) . ?
N3 C3 1.466(6) . ?
C4 O4 1.249(6) . ?
C4 C5 1.440(6) . ?
C5 C51 1.416(6) . ?
C5 C6 1.419(6) . ?
C51 N51 1.295(6) . ?
N51 N52 1.397(5) . ?
N52 C52 1.341(6) . ?
N52 O2N 2.896(5) 3_556 ?
C52 O52 1.237(6) . ?
C52 C1F 1.486(7) . ?
C1F C6F 1.385(7) . ?
C1F C2F 1.392(8) . ?
C2F C3F 1.381(8) . ?
C3F C4F 1.383(10) . ?
C4F C5F 1.351(11) . ?
C5F C6F 1.387(9) . ?
C6 N6 1.315(5) . ?
N1N O2N 1.240(7) . ?
N1N O1N 1.262(6) . ?
O1W O4 2.746(5) 3_656 ?
O1W O2N 2.758(5) 1_655 ?
|
1101107.cif | #------------------------------------------------------------------------------
#$Date: 2016-01-24 04:11:08 +0200 (Sun, 24 Jan 2016) $
#$Revision: 174895 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/11/1101107.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101107
loop_
_publ_author_name
'Francisco Hueso-Ure\~na'
'Sonia B. Jim\'enez-Pulido'
'Miguel N. Moreno-Carretero'
'Miguel Quir\'os'
'Juan M. Salas'
_publ_section_title
;
Crystal structure of the \L-[4M] enantiomer of
cis-diaqua-bis(1,3-dimethylpteridine-2,4(1H,3H)-dione-N^5^,O^4^)
copper(II) perchlorate monohydrate
;
_journal_issue 5
_journal_name_full 'Journal of Chemical Crystallography'
_journal_page_first 571
_journal_page_last 574
_journal_paper_doi 10.1023/A:1009548803103
_journal_volume 29
_journal_year 1999
_chemical_formula_sum 'C16 H22 Cl2 Cu N8 O15'
_chemical_formula_weight 700.86
_space_group_IT_number 19
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_Hall 'P 2ac 2ab'
_symmetry_space_group_name_H-M 'P 21 21 21'
_cell_angle_alpha 90.00
_cell_angle_beta 90.00
_cell_angle_gamma 90.00
_cell_formula_units_Z 4
_cell_length_a 8.7490(10)
_cell_length_b 14.2130(10)
_cell_length_c 21.200(2)
_cell_measurement_temperature 293(2)
_cell_volume 2636.2(4)
_diffrn_ambient_temperature 293(2)
_exptl_crystal_density_diffrn 1.766
_refine_ls_R_factor_obs 0.0471
_refine_ls_wR_factor_obs 0.1263
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
;
_cod_database_code 1101107
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu 0.0459(2) 0.0350(2) 0.0347(2) -0.0027(2) -0.0048(2) -0.0042(2)
N1A 0.053(2) 0.038(2) 0.048(2) 0.0026(14) 0.013(2) 0.004(2)
C1A 0.071(3) 0.062(3) 0.069(3) 0.018(3) 0.032(3) 0.006(3)
C1AA 0.047(2) 0.033(2) 0.049(2) -0.003(2) 0.002(2) 0.005(2)
C2A 0.062(3) 0.034(2) 0.042(2) -0.0006(15) 0.004(2) 0.003(2)
O2A 0.084(3) 0.070(2) 0.0372(14) 0.0057(14) 0.000(2) 0.009(2)
N3A 0.046(2) 0.0364(15) 0.037(2) 0.0009(13) -0.0015(13) -0.0002(15)
C3A 0.050(2) 0.057(2) 0.044(2) 0.005(2) -0.009(2) 0.003(2)
C4A 0.046(2) 0.034(2) 0.034(2) -0.0034(13) -0.002(2) 0.000(2)
O4A 0.0402(14) 0.058(2) 0.0385(14) 0.0020(12) -0.0018(12) -0.0021(14)
C4AA 0.040(2) 0.031(2) 0.041(2) -0.0029(13) 0.000(2) 0.0035(14)
N5A 0.042(2) 0.0393(14) 0.046(2) -0.0071(14) -0.0073(15) 0.008(2)
C6A 0.046(2) 0.064(3) 0.061(2) -0.007(3) -0.013(2) 0.013(3)
C7A 0.040(2) 0.066(3) 0.079(3) -0.006(3) -0.005(2) 0.014(2)
N8A 0.041(2) 0.058(2) 0.073(3) -0.004(2) 0.010(2) 0.005(2)
N1B 0.054(2) 0.0370(15) 0.047(2) -0.0057(13) -0.008(2) -0.009(2)
C1B 0.095(4) 0.042(2) 0.069(3) -0.011(2) -0.024(3) -0.014(3)
C1AB 0.036(2) 0.038(2) 0.038(2) 0.0018(14) 0.000(2) 0.000(2)
C2B 0.050(2) 0.046(2) 0.048(2) 0.002(2) -0.015(2) -0.008(2)
O2B 0.096(3) 0.065(2) 0.055(2) -0.001(2) -0.037(2) -0.017(2)
N3B 0.058(2) 0.041(2) 0.040(2) 0.0068(14) -0.017(2) -0.001(2)
C3B 0.112(5) 0.045(2) 0.062(3) 0.009(2) -0.045(3) 0.007(3)
C4B 0.045(2) 0.036(2) 0.0331(15) 0.0024(13) -0.006(2) -0.004(2)
O4B 0.080(2) 0.0333(13) 0.0505(15) -0.0010(12) -0.021(2) -0.002(2)
C4AB 0.035(2) 0.033(2) 0.0311(15) 0.0021(13) -0.0003(14) -0.0021(15)
N5B 0.037(2) 0.0358(14) 0.0313(12) 0.0009(11) -0.0009(12) -0.0020(12)
C6B 0.048(2) 0.044(2) 0.038(2) 0.0034(14) -0.010(2) 0.007(2)
C7B 0.058(2) 0.040(2) 0.048(2) 0.005(2) -0.012(2) 0.006(2)
N8B 0.059(2) 0.0315(14) 0.052(2) 0.0003(13) -0.004(2) -0.001(2)
Cl1 0.0613(7) 0.0457(5) 0.0639(7) 0.0044(5) 0.0105(6) -0.0064(5)
O1P 0.103(4) 0.082(3) 0.171(5) 0.057(4) -0.041(4) -0.033(3)
O2P 0.142(6) 0.075(3) 0.143(5) -0.009(3) -0.021(5) -0.033(4)
O3P 0.111(5) 0.134(5) 0.150(6) 0.027(5) 0.004(5) 0.049(5)
O4P 0.184(8) 0.253(10) 0.106(5) -0.058(6) 0.059(6) -0.012(9)
Cl2 0.0574(8) 0.0927(11) 0.0991(11) -0.0298(9) 0.0134(8) 0.0009(8)
O5P 0.234(10) 0.132(6) 0.149(6) -0.051(5) -0.055(8) 0.056(7)
O6P 0.075(4) 0.300(13) 0.188(8) -0.073(9) -0.014(5) -0.032(6)
O7P 0.127(6) 0.341(15) 0.217(10) -0.189(11) 0.053(7) -0.029(9)
O8P 0.122(6) 0.228(11) 0.328(15) 0.107(12) -0.015(9) -0.051(8)
O1W 0.078(2) 0.0405(15) 0.055(2) -0.0019(12) -0.013(2) -0.005(2)
O2W 0.073(2) 0.068(2) 0.071(2) -0.014(2) 0.021(2) -0.028(2)
O3W 0.114(4) 0.070(2) 0.066(2) 0.000(2) -0.023(3) 0.009(3)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Cu Cu 0.15628(6) 0.07725(3) 0.80282(2) 0.03853(13) Uani 1 d . .
N1A N 0.3651(5) 0.1283(3) 0.5734(2) 0.0462(8) Uani 1 d . .
C1A C 0.4774(7) 0.1548(4) 0.5255(3) 0.067(2) Uani 1 d . .
H11A H 0.5790(7) 0.1440(29) 0.5411(8) 0.082(5) Uiso 1 d R .
H12A H 0.4658(34) 0.2202(9) 0.5151(15) 0.082(5) Uiso 1 d R .
H13A H 0.4609(32) 0.1173(22) 0.4885(8) 0.082(5) Uiso 1 d R .
C1AA C 0.4099(5) 0.1108(3) 0.6352(2) 0.0428(9) Uani 1 d . .
C2A C 0.2157(6) 0.1319(3) 0.5562(2) 0.0461(9) Uani 1 d . .
O2A O 0.1757(5) 0.1480(3) 0.50257(15) 0.0638(10) Uani 1 d . .
N3A N 0.1048(4) 0.1167(2) 0.6033(2) 0.0397(7) Uani 1 d . .
C3A C -0.0575(6) 0.1242(4) 0.5856(2) 0.0503(10) Uani 1 d . .
H31A H -0.0661(7) 0.1256(32) 0.5405(2) 0.082(5) Uiso 1 d R .
H32A H -0.1002(14) 0.1808(16) 0.6030(18) 0.082(5) Uiso 1 d R .
H33A H -0.1121(11) 0.0707(16) 0.6017(18) 0.082(5) Uiso 1 d R .
C4A C 0.1381(5) 0.1041(3) 0.6658(2) 0.0379(8) Uani 1 d . .
O4A O 0.0365(3) 0.0981(2) 0.70575(13) 0.0455(7) Uani 1 d . .
C4AA C 0.2993(5) 0.0995(3) 0.6808(2) 0.0377(8) Uani 1 d . .
N5A N 0.3367(4) 0.0826(3) 0.7413(2) 0.0423(7) Uani 1 d . .
C6A C 0.4836(6) 0.0769(4) 0.7554(2) 0.0572(11) Uani 1 d . .
H6A H 0.5141(6) 0.0631(4) 0.7964(2) 0.082(5) Uiso 1 d R .
C7A C 0.5938(6) 0.0911(4) 0.7079(3) 0.0621(13) Uani 1 d . .
H7A H 0.6965(6) 0.0897(4) 0.7192(3) 0.082(5) Uiso 1 d R .
N8A N 0.5578(5) 0.1068(3) 0.6485(2) 0.0574(10) Uani 1 d . .
N1B N 0.3626(5) 0.3330(2) 0.9564(2) 0.0459(8) Uani 1 d . .
C1B C 0.4022(8) 0.4276(4) 0.9787(3) 0.0685(15) Uani 1 d . .
H11B H 0.5020(22) 0.4260(7) 0.9975(18) 0.082(5) Uiso 1 d R .
H12B H 0.3288(28) 0.4482(12) 1.0094(15) 0.082(5) Uiso 1 d R .
H13B H 0.4027(48) 0.4705(7) 0.9437(4) 0.082(5) Uiso 1 d R .
C1AB C 0.2857(5) 0.3207(3) 0.9010(2) 0.0373(7) Uani 1 d . .
C2B C 0.4232(6) 0.2582(3) 0.9907(2) 0.0478(10) Uani 1 d . .
O2B O 0.4971(6) 0.2697(3) 1.0376(2) 0.0719(12) Uani 1 d . .
N3B N 0.3918(5) 0.1682(3) 0.9673(2) 0.0461(8) Uani 1 d . .
C3B C 0.4541(9) 0.0891(4) 1.0038(3) 0.073(2) Uani 1 d . .
H31B H 0.4035(35) 0.0868(19) 1.0441(9) 0.082(5) Uiso 1 d R .
H32B H 0.5622(12) 0.0967(15) 1.0104(17) 0.082(5) Uiso 1 d R .
H33B H 0.4357(44) 0.0313(5) 0.9814(10) 0.082(5) Uiso 1 d R .
C4B C 0.3177(5) 0.1487(3) 0.9123(2) 0.0382(8) Uani 1 d . .
O4B O 0.3004(5) 0.0682(2) 0.89315(14) 0.0547(8) Uani 1 d . .
C4AB C 0.2621(4) 0.2306(2) 0.8783(2) 0.0329(7) Uani 1 d . .
N5B N 0.1878(4) 0.2146(2) 0.82406(14) 0.0346(6) Uani 1 d . .
C6B C 0.1370(5) 0.2890(3) 0.7924(2) 0.0433(9) Uani 1 d . .
H6B H 0.0863(5) 0.2810(3) 0.7543(2) 0.082(5) Uiso 1 d R .
C7B C 0.1603(6) 0.3792(3) 0.8163(2) 0.0484(9) Uani 1 d . .
H7B H 0.1236(6) 0.4302(3) 0.7933(2) 0.082(5) Uiso 1 d R .
N8B N 0.2327(5) 0.3959(2) 0.8708(2) 0.0475(8) Uani 1 d . .
Cl1 Cl -0.2808(2) -0.12329(8) 0.87160(6) 0.0569(3) Uani 1 d . .
O1P O -0.2635(7) -0.0430(4) 0.8326(3) 0.119(2) Uani 1 d . .
O2P O -0.3839(9) -0.1845(4) 0.8396(4) 0.120(2) Uani 1 d . .
O3P O -0.1397(9) -0.1715(5) 0.8710(4) 0.132(3) Uani 1 d . .
O4P O -0.3272(12) -0.1068(8) 0.9313(4) 0.181(4) Uani 1 d . .
Cl2 Cl 0.3091(2) -0.19338(14) 0.65996(10) 0.0831(5) Uani 1 d . .
O5P O 0.2118(14) -0.1190(6) 0.6641(4) 0.172(4) Uani 1 d . .
O6P O 0.4397(8) -0.1844(9) 0.6956(5) 0.187(5) Uani 1 d . .
O7P O 0.3337(11) -0.2344(10) 0.6065(5) 0.228(7) Uani 1 d . .
O8P O 0.2149(11) -0.2641(9) 0.6870(7) 0.226(6) Uani 1 d . .
O1W O 0.1323(5) -0.0591(2) 0.7934(2) 0.0579(9) Uani 1 d D .
H11W H 0.1722(76) -0.0957(37) 0.8209(20) 0.082(5) Uiso 1 d D .
H12W H 0.1604(79) -0.0771(42) 0.7557(13) 0.082(5) Uiso 1 d D .
O2W O -0.0353(5) 0.0812(3) 0.8519(2) 0.0706(11) Uani 1 d D .
H21W H -0.1120(52) 0.0415(34) 0.8511(33) 0.082(5) Uiso 1 d D .
H22W H -0.0736(69) 0.1363(21) 0.8462(35) 0.082(5) Uiso 1 d D .
O3W O 0.2850(7) -0.1682(3) 0.8704(2) 0.0833(14) Uani 1 d D .
H31W H 0.3313(71) -0.1413(45) 0.9021(19) 0.082(5) Uiso 1 d D .
H32W H 0.3422(68) -0.1548(50) 0.8374(19) 0.082(5) Uiso 1 d D .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu O1W 1.959(3) . ?
Cu O2W 1.974(4) . ?
Cu N5B 2.022(3) . ?
Cu N5A 2.049(4) . ?
Cu O4B 2.296(3) . ?
Cu O4A 2.328(3) . ?
N1A C2A 1.358(7) . ?
N1A C1AA 1.388(6) . ?
N1A C1A 1.462(6) . ?
C1AA N8A 1.326(6) . ?
C1AA C4AA 1.378(6) . ?
C2A O2A 1.212(6) . ?
C2A N3A 1.410(6) . ?
N3A C4A 1.368(5) . ?
N3A C3A 1.473(6) . ?
C4A O4A 1.230(5) . ?
C4A C4AA 1.447(6) . ?
C4AA N5A 1.345(5) . ?
N5A C6A 1.322(6) . ?
C6A C7A 1.408(8) . ?
C7A N8A 1.318(7) . ?
N1B C1AB 1.364(5) . ?
N1B C2B 1.392(6) . ?
N1B C1B 1.467(6) . ?
C1AB N8B 1.330(5) . ?
C1AB C4AB 1.384(5) . ?
C2B O2B 1.198(5) . ?
C2B N3B 1.400(6) . ?
N3B C4B 1.363(5) . ?
N3B C3B 1.470(6) . ?
C4B O4B 1.223(5) . ?
C4B C4AB 1.452(5) . ?
C4AB N5B 1.341(5) . ?
N5B C6B 1.328(5) . ?
C6B C7B 1.394(6) . ?
C7B N8B 1.338(6) . ?
Cl1 O4P 1.350(7) . ?
Cl1 O3P 1.412(7) . ?
Cl1 O1P 1.417(5) . ?
Cl1 O2P 1.425(6) . ?
O1P O2W 2.697(7) . ?
Cl2 O7P 1.292(8) . ?
Cl2 O5P 1.360(9) . ?
Cl2 O6P 1.376(8) . ?
Cl2 O8P 1.420(10) . ?
O5P O1W 2.953(10) . ?
O1W O3W 2.619(6) . ?
O2W O8P 2.826(14) 3_556 ?
O3W O2A 2.836(5) 2 ?
O3W O2P 2.979(10) 1_655 ?
|
1101108.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/11/1101108.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101108
loop_
_publ_author_name
'Jos\'e M. Seco'
'Miguel Quir\'os'
'Mar\'ia J. Gonz\'alez Garmendia'
_publ_section_title
;
Synthesis, X-ray crystal structure and spectroscopic, magnetic and EPR
studies of copper(II) dimers with methoxy-di-(2-pyridyl)methoxide as
bridging ligand
;
_journal_name_full Polyhedron
_journal_page_first 1005
_journal_page_last 1013
_journal_paper_doi 10.1016/S0277-5387(00)00356-9
_journal_volume 19
_journal_year 2000
_chemical_formula_sum 'C70 H54 Cl2 Cu2 N12 O14'
_chemical_formula_weight 1485.23
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_cell_angle_alpha 90.00
_cell_angle_beta 112.478(6)
_cell_angle_gamma 90.00
_cell_formula_units_Z 4
_cell_length_a 23.522(3)
_cell_length_b 13.6089(10)
_cell_length_c 22.327(2)
_cell_measurement_temperature 293(2)
_cell_volume 6604.0(10)
_diffrn_ambient_temperature 293(2)
_exptl_crystal_density_diffrn 1.494
_refine_ls_R_factor_obs 0.0496
_refine_ls_wR_factor_obs 0.1402
_cod_original_sg_symbol_H-M 'C 2/c'
_cod_database_code 1101108
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu 0.0380(3) 0.0280(2) 0.0374(2) 0.0030(2) 0.0097(2) -0.0016(2)
N1A 0.046(2) 0.035(2) 0.039(2) -0.0006(13) 0.0113(13) -0.0082(13)
C2A 0.038(2) 0.039(2) 0.040(2) -0.0034(15) 0.0181(15) -0.0081(14)
C3A 0.040(2) 0.042(2) 0.040(2) -0.002(2) 0.014(2) -0.0076(15)
N4A 0.051(2) 0.041(2) 0.047(2) 0.0052(14) 0.0042(15) -0.0070(14)
C5A 0.072(3) 0.050(3) 0.064(3) 0.014(2) -0.001(2) -0.006(2)
C6A 0.073(3) 0.071(3) 0.064(3) 0.023(3) -0.008(3) -0.004(3)
C7A 0.053(2) 0.079(3) 0.049(2) 0.003(2) -0.002(2) -0.007(2)
C8A 0.042(2) 0.056(2) 0.044(2) -0.006(2) 0.012(2) -0.009(2)
C9A 0.052(2) 0.062(3) 0.054(2) -0.022(2) 0.015(2) -0.014(2)
C10A 0.055(2) 0.047(2) 0.062(3) -0.018(2) 0.022(2) -0.016(2)
C11A 0.049(2) 0.040(2) 0.048(2) -0.007(2) 0.021(2) -0.009(2)
C12A 0.073(3) 0.032(2) 0.065(3) 0.000(2) 0.028(2) -0.011(2)
C13A 0.072(3) 0.042(2) 0.061(3) 0.013(2) 0.015(2) -0.001(2)
C14A 0.058(2) 0.038(2) 0.048(2) 0.007(2) 0.007(2) -0.005(2)
N1P 0.0391(15) 0.0291(14) 0.041(2) 0.0004(12) 0.0108(12) 0.0011(12)
C2P 0.035(2) 0.032(2) 0.038(2) 0.0016(14) 0.0075(14) -0.0022(14)
C3P 0.042(2) 0.029(2) 0.029(2) -0.0012(13) 0.0078(14) -0.0011(14)
O31P 0.0433(13) 0.0280(11) 0.0330(12) 0.0017(9) 0.0098(10) 0.0009(10)
O32P 0.057(2) 0.0399(14) 0.0303(12) -0.0035(10) 0.0062(11) -0.0031(11)
C32P 0.093(3) 0.043(2) 0.047(2) -0.015(2) 0.020(2) -0.003(2)
C4P 0.046(2) 0.027(2) 0.043(2) -0.0047(14) 0.016(2) -0.0002(14)
N5P 0.041(2) 0.0341(15) 0.040(2) -0.0064(12) 0.0116(13) -0.0012(12)
C6P 0.044(2) 0.053(2) 0.053(2) -0.010(2) 0.015(2) -0.004(2)
C7P 0.049(2) 0.066(3) 0.069(3) -0.010(2) 0.028(2) -0.008(2)
C8P 0.062(3) 0.057(3) 0.064(3) -0.004(2) 0.035(2) -0.006(2)
C9P 0.062(2) 0.047(2) 0.044(2) -0.003(2) 0.023(2) -0.001(2)
C10P 0.060(2) 0.039(2) 0.056(2) 0.011(2) 0.025(2) 0.004(2)
C11P 0.073(3) 0.032(2) 0.078(3) 0.017(2) 0.033(2) 0.004(2)
C12P 0.067(3) 0.031(2) 0.077(3) 0.005(2) 0.029(2) 0.010(2)
C13P 0.053(2) 0.036(2) 0.060(2) 0.002(2) 0.023(2) 0.009(2)
N1Q 0.059(2) 0.042(2) 0.070(2) 0.005(2) 0.028(2) -0.001(2)
C2Q 0.054(2) 0.035(2) 0.062(2) 0.003(2) 0.028(2) 0.006(2)
C3Q 0.051(2) 0.044(2) 0.067(3) 0.006(2) 0.025(2) 0.011(2)
O3Q 0.085(2) 0.059(2) 0.072(2) 0.019(2) 0.032(2) -0.002(2)
C4Q 0.051(2) 0.046(2) 0.060(2) 0.009(2) 0.018(2) 0.008(2)
N5Q 0.056(2) 0.058(2) 0.080(3) 0.022(2) 0.000(2) -0.005(2)
C6Q 0.067(3) 0.064(3) 0.096(4) 0.027(3) -0.005(3) -0.013(3)
C7Q 0.066(3) 0.072(3) 0.078(3) 0.012(3) 0.000(3) -0.010(3)
C8Q 0.072(3) 0.093(4) 0.074(3) 0.013(3) -0.015(3) 0.002(3)
C9Q 0.082(4) 0.062(3) 0.075(3) 0.019(3) -0.003(3) 0.004(3)
C10Q 0.067(3) 0.066(3) 0.069(3) 0.004(2) 0.032(2) -0.008(2)
C11Q 0.086(4) 0.076(3) 0.061(3) 0.005(2) 0.033(3) -0.003(3)
C12Q 0.078(3) 0.055(3) 0.062(3) 0.003(2) 0.016(2) 0.007(2)
C13Q 0.061(3) 0.051(3) 0.078(3) 0.001(2) 0.018(2) -0.004(2)
Cl 0.0589(6) 0.0579(6) 0.0548(6) 0.0034(5) 0.0064(5) -0.0051(5)
O1L 0.196(6) 0.167(6) 0.074(3) 0.017(3) 0.014(3) 0.043(5)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Cu Cu 0.07107(2) 0.41371(3) 0.28009(2) 0.0359(2) Uani 1 d . .
N1A N 0.09685(14) 0.5604(2) 0.28095(14) 0.0416(7) Uani 1 d . .
C2A C 0.1445(2) 0.5938(3) 0.3335(2) 0.0381(8) Uani 1 d . .
C3A C 0.1805(2) 0.5241(3) 0.3814(2) 0.0410(8) Uani 1 d . .
N4A N 0.1652(2) 0.4277(2) 0.3712(2) 0.0507(8) Uani 1 d . .
C5A C 0.1985(2) 0.3637(3) 0.4152(2) 0.0697(13) Uani 1 d . .
H5A H 0.1883(2) 0.2975(3) 0.4086(2) 0.100 Uiso 1 d R .
C6A C 0.2486(2) 0.3896(4) 0.4704(2) 0.080(2) Uani 1 d . .
H6A H 0.2703(2) 0.3418(4) 0.5001(2) 0.100 Uiso 1 d R .
C7A C 0.2650(2) 0.4862(4) 0.4813(2) 0.0667(12) Uani 1 d . .
H7A H 0.2986(2) 0.5043(4) 0.5181(2) 0.100 Uiso 1 d R .
C8A C 0.2305(2) 0.5578(3) 0.4362(2) 0.0488(9) Uani 1 d . .
C9A C 0.2447(2) 0.6592(3) 0.4430(2) 0.0576(11) Uani 1 d . .
H9A H 0.2780(2) 0.6808(3) 0.4791(2) 0.100 Uiso 1 d R .
C10A C 0.2112(2) 0.7248(3) 0.3989(2) 0.0550(10) Uani 1 d . .
H10A H 0.2215(2) 0.7910(3) 0.4049(2) 0.100 Uiso 1 d R .
C11A C 0.1598(2) 0.6947(3) 0.3423(2) 0.0450(8) Uani 1 d . .
C12A C 0.1239(2) 0.7600(3) 0.2947(2) 0.0564(10) Uani 1 d . .
H12A H 0.1322(2) 0.8271(3) 0.2992(2) 0.100 Uiso 1 d R .
C13A C 0.0765(2) 0.7251(3) 0.2418(2) 0.0610(11) Uani 1 d . .
H13A H 0.0526(2) 0.7681(3) 0.2097(2) 0.100 Uiso 1 d R .
C14A C 0.0642(2) 0.6249(3) 0.2363(2) 0.0521(10) Uani 1 d . .
H14A H 0.0319(2) 0.6019(3) 0.1999(2) 0.100 Uiso 1 d R .
N1P N 0.06097(13) 0.2757(2) 0.31350(14) 0.0378(6) Uani 1 d . .
C2P C 0.03439(15) 0.2800(2) 0.3569(2) 0.0370(7) Uani 1 d . .
C3P C 0.0068(2) 0.3800(2) 0.3615(2) 0.0352(7) Uani 1 d . .
O31P O 0.01186(11) 0.4442(2) 0.31734(11) 0.0362(5) Uani 1 d . .
O32P O 0.04014(12) 0.4088(2) 0.42732(11) 0.0455(6) Uani 1 d . .
C32P C 0.0375(2) 0.5116(3) 0.4386(2) 0.0628(12) Uani 1 d . .
H31P H 0.0573(14) 0.5248(5) 0.4841(3) 0.100 Uiso 1 d R .
H32P H -0.0048(2) 0.5321(6) 0.4236(16) 0.100 Uiso 1 d R .
H33P H 0.0580(14) 0.5471(4) 0.4155(14) 0.100 Uiso 1 d R .
C4P C -0.0620(2) 0.3667(2) 0.3501(2) 0.0389(8) Uani 1 d . .
N5P N -0.10214(13) 0.3727(2) 0.28869(14) 0.0393(7) Uani 1 d . .
C6P C -0.1618(2) 0.3569(3) 0.2754(2) 0.0513(9) Uani 1 d . .
H6P H -0.1896(2) 0.3610(3) 0.2326(2) 0.100 Uiso 1 d R .
C7P C -0.1841(2) 0.3346(3) 0.3227(2) 0.0602(11) Uani 1 d . .
H7P H -0.2258(2) 0.3230(3) 0.3121(2) 0.100 Uiso 1 d R .
C8P C -0.1433(2) 0.3296(3) 0.3859(2) 0.0579(11) Uani 1 d . .
H8P H -0.1571(2) 0.3162(3) 0.4189(2) 0.100 Uiso 1 d R .
C9P C -0.0812(2) 0.3453(3) 0.4000(2) 0.0499(9) Uani 1 d . .
H9P H -0.0529(2) 0.3415(3) 0.4425(2) 0.100 Uiso 1 d R .
C10P C 0.0327(2) 0.1996(3) 0.3944(2) 0.0507(9) Uani 1 d . .
H10P H 0.0140(2) 0.2044(3) 0.4242(2) 0.100 Uiso 1 d R .
C11P C 0.0589(2) 0.1127(3) 0.3866(2) 0.0598(11) Uani 1 d . .
H11P H 0.0587(2) 0.0582(3) 0.4117(2) 0.100 Uiso 1 d R .
C12P C 0.0851(2) 0.1069(3) 0.3408(2) 0.0581(11) Uani 1 d . .
H12P H 0.1022(2) 0.0485(3) 0.3340(2) 0.100 Uiso 1 d R .
C13P C 0.0857(2) 0.1899(3) 0.3056(2) 0.0495(9) Uani 1 d . .
H13P H 0.1040(2) 0.1865(3) 0.2754(2) 0.100 Uiso 1 d R .
N1Q N 0.1358(2) -0.0061(2) 0.2434(2) 0.0559(9) Uani 1 d . .
C2Q C 0.1892(2) 0.0391(3) 0.2538(2) 0.0490(9) Uani 1 d . .
C3Q C 0.2318(2) 0.0412(3) 0.3241(2) 0.0536(10) Uani 1 d . .
O3Q O 0.2280(2) -0.0211(2) 0.3614(2) 0.0712(9) Uani 1 d . .
C4Q C 0.2799(2) 0.1193(3) 0.3493(2) 0.0529(10) Uani 1 d . .
N5Q N 0.2715(2) 0.2043(3) 0.3175(2) 0.0726(12) Uani 1 d . .
C6Q C 0.3141(2) 0.2725(4) 0.3421(3) 0.086(2) Uani 1 d . .
H6Q H 0.3084(2) 0.3324(4) 0.3205(3) 0.100 Uiso 1 d R .
C7Q C 0.3661(2) 0.2616(4) 0.3974(3) 0.080(2) Uani 1 d . .
H7Q H 0.3946(2) 0.3122(4) 0.4127(3) 0.100 Uiso 1 d R .
C8Q C 0.3742(3) 0.1742(5) 0.4289(3) 0.092(2) Uani 1 d . .
H8Q H 0.4093(3) 0.1629(5) 0.4659(3) 0.100 Uiso 1 d R .
C9Q C 0.3307(3) 0.1023(4) 0.4047(3) 0.083(2) Uani 1 d . .
H9Q H 0.3352(3) 0.0425(4) 0.4262(3) 0.100 Uiso 1 d R .
C10Q C 0.2031(2) 0.0776(4) 0.2040(2) 0.0653(12) Uani 1 d . .
H10Q H 0.2410(2) 0.1076(4) 0.2127(2) 0.100 Uiso 1 d R .
C11Q C 0.1606(3) 0.0707(4) 0.1413(2) 0.0732(14) Uani 1 d . .
H11Q H 0.1694(3) 0.0963(4) 0.1072(2) 0.100 Uiso 1 d R .
C12Q C 0.1049(2) 0.0259(3) 0.1303(2) 0.0682(12) Uani 1 d . .
H12Q H 0.0751(2) 0.0209(3) 0.0885(2) 0.100 Uiso 1 d R .
C13Q C 0.0950(2) -0.0112(3) 0.1825(2) 0.0660(12) Uani 1 d . .
H13Q H 0.0575(2) -0.0415(3) 0.1753(2) 0.100 Uiso 1 d R .
Cl Cl 0.05762(5) 0.82581(8) 0.44457(5) 0.0618(3) Uani 1 d D .
O1L O 0.0386(3) 0.8557(5) 0.3819(2) 0.157(2) Uani 1 d D .
O2L O 0.1018(4) 0.8991(7) 0.4786(5) 0.149(3) Uiso 0.67 d PD 1
O3L O 0.0967(4) 0.7397(6) 0.4623(4) 0.127(2) Uiso 0.67 d PD 1
O4L O 0.0160(5) 0.8318(8) 0.4740(5) 0.160(3) Uiso 0.67 d PD 1
O2L' O 0.1141(7) 0.8196(16) 0.4876(8) 0.149(3) Uiso 0.33 d PD 2
O3L' O 0.0231(7) 0.7375(11) 0.4348(7) 0.127(2) Uiso 0.33 d PD 2
O4L' O 0.0222(9) 0.8960(14) 0.4690(10) 0.160(3) Uiso 0.33 d PD 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu O31P 1.921(2) . ?
Cu N5P 2.015(3) 2 ?
Cu N1P 2.068(3) . ?
Cu N1A 2.084(3) . ?
Cu O31P 2.338(2) 2 ?
Cu N4A 2.374(3) . ?
N1A C14A 1.330(5) . ?
N1A C2A 1.354(4) . ?
C2A C11A 1.414(5) . ?
C2A C3A 1.439(5) . ?
C3A N4A 1.356(5) . ?
C3A C8A 1.410(5) . ?
N4A C5A 1.323(5) . ?
C5A C6A 1.385(6) . ?
C6A C7A 1.365(7) . ?
C7A C8A 1.413(6) . ?
C8A C9A 1.415(6) . ?
C9A C10A 1.340(6) . ?
C10A C11A 1.434(5) . ?
C11A C12A 1.395(6) . ?
C12A C13A 1.363(6) . ?
C13A C14A 1.389(6) . ?
N1P C2P 1.340(5) . ?
N1P C13P 1.345(5) . ?
C2P C10P 1.387(5) . ?
C2P C3P 1.528(5) . ?
C3P O31P 1.355(4) . ?
C3P O32P 1.432(4) . ?
C3P C4P 1.550(5) . ?
O31P Cu 2.338(2) 2 ?
O32P C32P 1.426(5) . ?
C4P N5P 1.338(5) . ?
C4P C9P 1.382(5) . ?
N5P C6P 1.337(5) . ?
N5P Cu 2.015(3) 2 ?
C6P C7P 1.380(6) . ?
C7P C8P 1.372(6) . ?
C8P C9P 1.388(6) . ?
C10P C11P 1.375(6) . ?
C11P C12P 1.385(6) . ?
C12P C13P 1.379(6) . ?
N1Q C13Q 1.334(6) . ?
N1Q C2Q 1.337(5) . ?
C2Q C10Q 1.378(6) . ?
C2Q C3Q 1.504(6) . ?
C3Q O3Q 1.217(5) . ?
C3Q C4Q 1.497(6) . ?
C4Q N5Q 1.331(5) . ?
C4Q C9Q 1.371(6) . ?
N5Q C6Q 1.322(6) . ?
C6Q C7Q 1.374(7) . ?
C7Q C8Q 1.358(8) . ?
C8Q C9Q 1.369(8) . ?
C10Q C11Q 1.378(7) . ?
C11Q C12Q 1.379(7) . ?
C12Q C13Q 1.370(7) . ?
Cl O2L' 1.311(15) . ?
Cl O1L 1.359(5) . ?
Cl O4L 1.375(10) . ?
Cl O3L' 1.419(14) . ?
Cl O2L 1.430(9) . ?
Cl O3L 1.448(8) . ?
Cl O4L' 1.50(2) . ?
|
1101109.cif | #------------------------------------------------------------------------------
#$Date: 2017-07-12 10:07:33 +0300 (Wed, 12 Jul 2017) $
#$Revision: 198667 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/11/1101109.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101109
loop_
_publ_author_name
'Jos\'e M. Seco'
'Miguel Quir\'os'
'Mar\'ia J. Gonz\'alez Garmendia'
_publ_section_title
;
Synthesis, X-ray crystal structure and spectroscopic, magnetic and EPR
studies of copper(II) dimers with methoxy-di-(2-pyridyl)methoxide as
bridging ligand
;
_journal_name_full Polyhedron
_journal_page_first 1005
_journal_page_last 1013
_journal_paper_doi 10.1016/S0277-5387(00)00356-9
_journal_volume 19
_journal_year 2000
_chemical_formula_sum 'C44 H39 Cu2 F12 N8 O4.5 P2'
_chemical_formula_weight 1168.85
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_cell_angle_alpha 90.00
_cell_angle_beta 115.550(10)
_cell_angle_gamma 90.00
_cell_formula_units_Z 8
_cell_length_a 25.197(2)
_cell_length_b 14.495(2)
_cell_length_c 29.659(3)
_cell_measurement_temperature 293(2)
_cell_volume 9773.1(18)
_diffrn_ambient_temperature 293(2)
_exptl_crystal_density_diffrn 1.589
_refine_ls_R_factor_obs 0.1003
_refine_ls_wR_factor_obs 0.2180
_cod_depositor_comments
;
Marking attached hydrogen atoms.
Antanas Vaitkus,
2017-07-12
;
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_original_formula_sum 'C44 H39 Cu2 F12 N8 O4.50 P2'
_cod_database_code 1101109
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0495(12) 0.0479(13) 0.0553(13) 0.0069(10) 0.0242(10) 0.0062(10)
Cu2 0.0481(12) 0.0482(13) 0.0617(13) 0.0004(10) 0.0272(10) -0.0006(10)
Cu3 0.0464(12) 0.0486(13) 0.0546(13) -0.0058(10) 0.0220(10) -0.0055(10)
Cu4 0.0499(12) 0.0501(13) 0.0610(13) -0.0018(10) 0.0288(10) -0.0017(10)
P1 0.068(4) 0.070(4) 0.066(3) 0.002(3) 0.028(3) 0.005(3)
F11 0.096(8) 0.097(8) 0.092(8) -0.027(7) 0.031(7) 0.005(7)
F12 0.109(9) 0.101(9) 0.108(9) -0.039(8) 0.042(7) -0.029(7)
F13 0.073(7) 0.127(10) 0.127(10) -0.011(8) 0.036(7) 0.024(7)
F14 0.090(8) 0.089(8) 0.127(10) -0.011(7) 0.042(7) 0.022(7)
F15 0.124(9) 0.100(9) 0.092(8) 0.015(7) 0.049(7) 0.008(8)
F16 0.155(12) 0.108(10) 0.141(11) 0.031(9) 0.094(10) 0.003(9)
P2 0.070(4) 0.076(4) 0.102(4) 0.010(3) 0.023(3) 0.007(3)
F21 0.093(9) 0.162(13) 0.181(14) 0.039(11) 0.027(9) 0.082(10)
F22 0.051(7) 0.082(9) 0.250(16) -0.057(10) -0.021(8) 0.019(7)
P3 0.093(5) 0.103(6) 0.116(5) -0.018(4) 0.006(4) 0.018(4)
F31 0.220(18) 0.073(10) 0.303(23) 0.043(12) 0.104(17) 0.005(11)
F32 0.268(20) 0.072(10) 0.288(21) 0.035(12) 0.177(18) 0.031(12)
P4 0.136(6) 0.095(5) 0.079(4) -0.007(4) 0.040(4) 0.022(4)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
_atom_site_attached_hydrogens
Cu1 Cu 0.00967(8) 0.76049(13) 0.10892(7) 0.0503(6) Uani 1 d . . 0
Cu2 Cu -0.12547(8) 0.71759(13) 0.06880(7) 0.0514(6) Uani 1 d . . 0
N1A N 0.0503(5) 0.6411(9) 0.1447(5) 0.054(4) Uiso 1 d . . 0
C2A C 0.0966(7) 0.6489(11) 0.1899(6) 0.058(5) Uiso 1 d . . 0
C3A C 0.1204(7) 0.7417(12) 0.2046(6) 0.060(5) Uiso 1 d . . 0
N4A N 0.0961(5) 0.8116(9) 0.1721(5) 0.054(4) Uiso 1 d . . 0
C5A C 0.1154(7) 0.8950(13) 0.1853(6) 0.069(5) Uiso 1 d . . 0
H5A H 0.0974(7) 0.9420(13) 0.1625(6) 0.100 Uiso 1 d R . 0
C6A C 0.1607(9) 0.9187(15) 0.2305(7) 0.092(6) Uiso 1 d . . 0
H6A H 0.1728(9) 0.9796(15) 0.2384(7) 0.100 Uiso 1 d R . 0
C7A C 0.1868(11) 0.8481(17) 0.2628(9) 0.115(8) Uiso 1 d . . 0
H7A H 0.2182(11) 0.8607(17) 0.2934(9) 0.100 Uiso 1 d R . 0
C8A C 0.1670(9) 0.7592(16) 0.2513(8) 0.102(7) Uiso 1 d . . 0
H8A H 0.1848(9) 0.7116(16) 0.2738(8) 0.100 Uiso 1 d R . 0
C9A C 0.1209(8) 0.5692(13) 0.2166(7) 0.075(5) Uiso 1 d . . 0
H9A H 0.1538(8) 0.5730(13) 0.2472(7) 0.100 Uiso 1 d R . 0
C10A C 0.0977(8) 0.4858(13) 0.1982(7) 0.077(6) Uiso 1 d . . 0
H10A H 0.1145(8) 0.4332(13) 0.2169(7) 0.100 Uiso 1 d R . 0
C11A C 0.0508(8) 0.4771(13) 0.1545(6) 0.073(5) Uiso 1 d . . 0
H11A H 0.0353(8) 0.4193(13) 0.1421(6) 0.100 Uiso 1 d R . 0
C12A C 0.0260(7) 0.5591(11) 0.1273(6) 0.060(5) Uiso 1 d . . 0
H12A H -0.0075(7) 0.5555(11) 0.0971(6) 0.100 Uiso 1 d R . 0
N1B N -0.1260(5) 0.5939(8) 0.1045(4) 0.046(3) Uiso 1 d . . 0
C2B C -0.1572(7) 0.5242(11) 0.0754(6) 0.057(5) Uiso 1 d . . 0
C3B C -0.1962(7) 0.5442(12) 0.0232(6) 0.060(5) Uiso 1 d . . 0
N4B N -0.2056(6) 0.6344(9) 0.0133(5) 0.061(4) Uiso 1 d . . 0
C5B C -0.2424(8) 0.6589(13) -0.0338(7) 0.074(5) Uiso 1 d . . 0
H5B H -0.2485(8) 0.7213(13) -0.0415(7) 0.100 Uiso 1 d R . 0
C6B C -0.2706(9) 0.5946(14) -0.0716(8) 0.089(6) Uiso 1 d . . 0
H6B H -0.2965(9) 0.6135(14) -0.1036(8) 0.100 Uiso 1 d R . 0
C7B C -0.2592(9) 0.5048(15) -0.0602(8) 0.092(6) Uiso 1 d . . 0
H7B H -0.2761(9) 0.4608(15) -0.0851(8) 0.100 Uiso 1 d R . 0
C8B C -0.2227(8) 0.4765(14) -0.0116(7) 0.079(6) Uiso 1 d . . 0
H8B H -0.2166(8) 0.4144(14) -0.0031(7) 0.100 Uiso 1 d R . 0
C9B C -0.1536(7) 0.4364(12) 0.0951(6) 0.067(5) Uiso 1 d . . 0
H9B H -0.1740(7) 0.3871(12) 0.0751(6) 0.100 Uiso 1 d R . 0
C10B C -0.1192(8) 0.4253(14) 0.1458(7) 0.082(6) Uiso 1 d . . 0
H10B H -0.1174(8) 0.3670(14) 0.1595(7) 0.100 Uiso 1 d R . 0
C11B C -0.0873(8) 0.4942(12) 0.1765(7) 0.071(5) Uiso 1 d . . 0
H11B H -0.0640(8) 0.4860(12) 0.2105(7) 0.100 Uiso 1 d R . 0
C12B C -0.0930(7) 0.5793(12) 0.1522(6) 0.064(5) Uiso 1 d . . 0
H12B H -0.0721(7) 0.6292(12) 0.1714(6) 0.100 Uiso 1 d R . 0
N1P N -0.0192(5) 0.8933(8) 0.0924(4) 0.049(3) Uiso 1 d . . 0
C2P C -0.0472(6) 0.9224(11) 0.1180(5) 0.049(4) Uiso 1 d . . 0
C3P C -0.0585(6) 0.8508(10) 0.1506(5) 0.044(4) Uiso 1 d . . 0
O31P O -0.0434(4) 0.7646(7) 0.1404(3) 0.049(3) Uiso 1 d . . 0
O32P O -0.0225(4) 0.8802(7) 0.2003(4) 0.061(3) Uiso 1 d . . 0
C32P C -0.0125(8) 0.8126(12) 0.2377(6) 0.080(6) Uiso 1 d . . 0
H31P H -0.0006(45) 0.8420(13) 0.2696(9) 0.100 Uiso 1 d R . 0
H32P H 0.0180(33) 0.7714(45) 0.2389(27) 0.100 Uiso 1 d R . 0
H33P H -0.0480(15) 0.7783(49) 0.2298(21) 0.100 Uiso 1 d R . 0
C4P C -0.1232(7) 0.8500(11) 0.1408(6) 0.053(4) Uiso 1 d . . 0
N5P N -0.1600(5) 0.7976(8) 0.1042(4) 0.050(3) Uiso 1 d . . 0
C6P C -0.2193(7) 0.8023(12) 0.0916(6) 0.066(5) Uiso 1 d . . 0
H6P H -0.2452(7) 0.7647(12) 0.0662(6) 0.100 Uiso 1 d R . 0
C7P C -0.2408(7) 0.8598(11) 0.1156(6) 0.062(5) Uiso 1 d . . 0
H7P H -0.2811(7) 0.8635(11) 0.1056(6) 0.100 Uiso 1 d R . 0
C8P C -0.2034(8) 0.9129(13) 0.1535(7) 0.079(6) Uiso 1 d . . 0
H8P H -0.2181(8) 0.9518(13) 0.1703(7) 0.100 Uiso 1 d R . 0
C9P C -0.1434(8) 0.9087(12) 0.1677(6) 0.070(5) Uiso 1 d . . 0
H9P H -0.1171(8) 0.9438(12) 0.1942(6) 0.100 Uiso 1 d R . 0
C10P C -0.0670(7) 1.0127(12) 0.1154(6) 0.068(5) Uiso 1 d . . 0
H10P H -0.0859(7) 1.0325(12) 0.1345(6) 0.100 Uiso 1 d R . 0
C11P C -0.0572(8) 1.0714(13) 0.0832(6) 0.075(5) Uiso 1 d . . 0
H11P H -0.0714(8) 1.1315(13) 0.0792(6) 0.100 Uiso 1 d R . 0
C12P C -0.0274(7) 1.0422(12) 0.0575(6) 0.060(5) Uiso 1 d . . 0
H12P H -0.0191(7) 1.0828(12) 0.0371(6) 0.100 Uiso 1 d R . 0
C13P C -0.0095(7) 0.9536(11) 0.0618(6) 0.059(5) Uiso 1 d . . 0
H6P H 0.0101(7) 0.9333(11) 0.0433(6) 0.100 Uiso 1 d R . 0
N1Q N -0.1341(5) 0.8132(9) 0.0157(4) 0.052(3) Uiso 1 d . . 0
C2Q C -0.1095(6) 0.7890(10) -0.0143(5) 0.048(4) Uiso 1 d . . 0
C3Q C -0.0745(6) 0.6995(10) 0.0025(5) 0.048(4) Uiso 1 d . . 0
O31Q O -0.0690(4) 0.6686(7) 0.0476(4) 0.051(3) Uiso 1 d . . 0
O32Q O -0.1067(4) 0.6374(7) -0.0391(4) 0.054(3) Uiso 1 d . . 0
C32Q C -0.0893(8) 0.5432(12) -0.0283(6) 0.075(5) Uiso 1 d . . 0
H31Q H -0.0516(22) 0.5341(19) -0.0285(38) 0.100 Uiso 1 d R . 0
H32Q H -0.1179(24) 0.5039(13) -0.0530(23) 0.100 Uiso 1 d R . 0
H33Q H -0.0867(44) 0.5279(23) 0.0042(17) 0.100 Uiso 1 d R . 0
C4Q C -0.0110(7) 0.7124(11) 0.0064(6) 0.051(4) Uiso 1 d . . 0
N5Q N 0.0289(5) 0.7406(8) 0.0501(4) 0.047(3) Uiso 1 d . . 0
C6Q C 0.0845(7) 0.7513(11) 0.0546(6) 0.062(5) Uiso 1 d . . 0
H6Q H 0.1133(7) 0.7696(11) 0.0856(6) 0.100 Uiso 1 d R . 0
C7Q C 0.1009(8) 0.7369(12) 0.0168(6) 0.071(5) Uiso 1 d . . 0
H7Q H 0.1395(8) 0.7472(12) 0.0220(6) 0.100 Uiso 1 d R . 0
C8Q C 0.0594(7) 0.7070(11) -0.0290(6) 0.063(5) Uiso 1 d . . 0
H8Q H 0.0688(7) 0.6950(11) -0.0555(6) 0.100 Uiso 1 d R . 0
C9Q C 0.0019(7) 0.6958(11) -0.0336(6) 0.058(5) Uiso 1 d . . 0
H9Q H -0.0279(7) 0.6763(11) -0.0638(6) 0.100 Uiso 1 d R . 0
C10Q C -0.1132(7) 0.8418(12) -0.0547(6) 0.068(5) Uiso 1 d . . 0
H10Q H -0.0951(7) 0.8230(12) -0.0747(6) 0.100 Uiso 1 d R . 0
C11Q C -0.1445(7) 0.9230(12) -0.0640(6) 0.063(5) Uiso 1 d . . 0
H11Q H -0.1486(7) 0.9599(12) -0.0909(6) 0.100 Uiso 1 d R . 0
C12Q C -0.1695(7) 0.9498(13) -0.0332(6) 0.070(5) Uiso 1 d . . 0
H12Q H -0.1900(7) 1.0051(13) -0.0386(6) 0.100 Uiso 1 d R . 0
C13Q C -0.1647(7) 0.8945(12) 0.0046(6) 0.071(5) Uiso 1 d . . 0
H13Q H -0.1828(7) 0.9127(12) 0.0247(6) 0.100 Uiso 1 d R . 0
Cu3 Cu 0.48267(8) 0.18234(13) 0.32553(7) 0.0498(6) Uani 1 d . . 0
Cu4 Cu 0.35275(8) 0.25245(13) 0.29047(7) 0.0519(6) Uani 1 d . . 0
N1C N 0.5339(5) 0.2882(9) 0.3656(5) 0.056(4) Uiso 1 d . . 0
C2C C 0.5821(7) 0.2741(11) 0.4078(6) 0.051(4) Uiso 1 d . . 0
C3C C 0.5933(7) 0.1761(11) 0.4230(6) 0.057(4) Uiso 1 d . . 0
N4C N 0.5612(6) 0.1125(9) 0.3893(5) 0.060(4) Uiso 1 d . . 0
C5C C 0.5690(8) 0.0234(12) 0.4036(7) 0.069(5) Uiso 1 d . . 0
H5C H 0.5478(8) -0.0218(12) 0.3807(7) 0.100 Uiso 1 d R . 0
C6C C 0.6073(9) -0.0032(15) 0.4517(7) 0.090(6) Uiso 1 d . . 0
H6C H 0.6111(9) -0.0651(15) 0.4608(7) 0.100 Uiso 1 d R . 0
C7C C 0.6393(9) 0.0604(14) 0.4860(8) 0.090(6) Uiso 1 d . . 0
H7C H 0.6659(9) 0.0435(14) 0.5181(8) 0.100 Uiso 1 d R . 0
C8C C 0.6315(9) 0.1510(15) 0.4718(8) 0.094(6) Uiso 1 d . . 0
H8C H 0.6524(9) 0.1964(15) 0.4947(8) 0.100 Uiso 1 d R . 0
C9C C 0.6186(8) 0.3463(13) 0.4353(7) 0.078(6) Uiso 1 d . . 0
H9C H 0.6527(8) 0.3338(13) 0.4641(7) 0.100 Uiso 1 d R . 0
C10C C 0.6035(9) 0.4333(14) 0.4186(7) 0.087(6) Uiso 1 d . . 0
H10C H 0.6268(9) 0.4818(14) 0.4373(7) 0.100 Uiso 1 d R . 0
C11C C 0.5538(8) 0.4531(14) 0.3744(7) 0.080(6) Uiso 1 d . . 0
H11C H 0.5441(8) 0.5131(14) 0.3624(7) 0.100 Uiso 1 d R . 0
C12C C 0.5200(8) 0.3768(12) 0.3498(6) 0.067(5) Uiso 1 d . . 0
H12C H 0.4858(8) 0.3874(12) 0.3208(6) 0.100 Uiso 1 d R . 0
N1D N 0.3651(6) 0.3716(9) 0.3339(5) 0.060(4) Uiso 1 d . . 0
C2D C 0.3330(7) 0.4468(12) 0.3084(6) 0.060(5) Uiso 1 d . . 0
C3D C 0.2922(7) 0.4376(12) 0.2570(6) 0.063(5) Uiso 1 d . . 0
N4D N 0.2787(6) 0.3509(10) 0.2409(5) 0.063(4) Uiso 1 d . . 0
C5D C 0.2408(7) 0.3363(13) 0.1944(6) 0.071(5) Uiso 1 d . . 0
H5D H 0.2314(7) 0.2755(13) 0.1838(6) 0.100 Uiso 1 d R . 0
C6D C 0.2138(9) 0.4064(14) 0.1611(8) 0.084(6) Uiso 1 d . . 0
H6D H 0.1869(9) 0.3950(14) 0.1283(8) 0.100 Uiso 1 d R . 0
C7D C 0.2289(9) 0.4909(16) 0.1789(8) 0.101(7) Uiso 1 d . . 0
H7D H 0.2118(9) 0.5398(16) 0.1571(8) 0.100 Uiso 1 d R . 0
C8D C 0.2674(8) 0.5108(15) 0.2258(7) 0.087(6) Uiso 1 d . . 0
H8D H 0.2767(8) 0.5715(15) 0.2365(7) 0.100 Uiso 1 d R . 0
C9D C 0.3439(9) 0.5275(16) 0.3368(8) 0.097(7) Uiso 1 d . . 0
H9D H 0.3237(9) 0.5813(16) 0.3220(8) 0.100 Uiso 1 d R . 0
C10D C 0.3827(10) 0.5304(18) 0.3850(9) 0.112(8) Uiso 1 d . . 0
H10D H 0.3887(10) 0.5855(18) 0.4026(9) 0.100 Uiso 1 d R . 0
C11D C 0.4143(9) 0.4554(15) 0.4087(8) 0.098(7) Uiso 1 d . . 0
H11D H 0.4417(9) 0.4573(15) 0.4420(8) 0.100 Uiso 1 d R . 0
C12D C 0.4024(8) 0.3753(13) 0.3806(6) 0.069(5) Uiso 1 d . . 0
H12D H 0.4224(8) 0.3216(13) 0.3958(6) 0.100 Uiso 1 d R . 0
N1R N 0.4405(5) 0.0589(9) 0.2985(4) 0.052(3) Uiso 1 d . . 0
C2R C 0.4109(6) 0.0309(11) 0.3230(5) 0.050(4) Uiso 1 d . . 0
C3R C 0.4094(7) 0.0962(11) 0.3619(6) 0.054(4) Uiso 1 d . . 0
O31R O 0.4324(4) 0.1796(7) 0.3592(3) 0.052(3) Uiso 1 d . . 0
O32R O 0.4419(5) 0.0490(8) 0.4077(4) 0.070(3) Uiso 1 d . . 0
C32R C 0.4587(8) 0.1049(13) 0.4512(7) 0.086(6) Uiso 1 d . . 0
H31R H 0.4878(34) 0.1491(49) 0.4524(21) 0.100 Uiso 1 d R . 0
H32R H 0.4749(42) 0.0669(15) 0.4807(7) 0.100 Uiso 1 d R . 0
H33R H 0.4249(12) 0.1372(56) 0.4502(20) 0.100 Uiso 1 d R . 0
C4R C 0.3467(7) 0.1101(11) 0.3568(6) 0.051(4) Uiso 1 d . . 0
N5R N 0.3150(5) 0.1754(8) 0.3240(4) 0.051(3) Uiso 1 d . . 0
C6R C 0.2575(8) 0.1870(12) 0.3146(6) 0.070(5) Uiso 1 d . . 0
H6R H 0.2362(8) 0.2352(12) 0.2941(6) 0.100 Uiso 1 d R . 0
C7R C 0.2301(8) 0.1290(13) 0.3359(7) 0.078(6) Uiso 1 d . . 0
H7R H 0.1904(8) 0.1360(13) 0.3282(7) 0.100 Uiso 1 d R . 0
C8R C 0.2617(9) 0.0624(14) 0.3668(7) 0.090(6) Uiso 1 d . . 0
H8R H 0.2438(9) 0.0218(14) 0.3803(7) 0.100 Uiso 1 d R . 0
C9R C 0.3213(8) 0.0530(13) 0.3790(7) 0.079(6) Uiso 1 d . . 0
H9R H 0.3439(8) 0.0095(13) 0.4026(7) 0.100 Uiso 1 d R . 0
C10R C 0.3802(7) -0.0544(12) 0.3121(6) 0.068(5) Uiso 1 d . . 0
H10R H 0.3602(7) -0.0751(12) 0.3301(6) 0.100 Uiso 1 d R . 0
C11R C 0.3819(7) -0.1049(12) 0.2732(6) 0.067(5) Uiso 1 d . . 0
H11R H 0.3602(7) -0.1591(12) 0.2633(6) 0.100 Uiso 1 d R . 0
C12R C 0.4130(7) -0.0787(12) 0.2494(6) 0.069(5) Uiso 1 d . . 0
H12R H 0.4151(7) -0.1152(12) 0.2245(6) 0.100 Uiso 1 d R . 0
C13R C 0.4423(7) 0.0048(11) 0.2625(6) 0.053(4) Uiso 1 d . . 0
H13R H 0.4644(7) 0.0238(11) 0.2459(6) 0.100 Uiso 1 d R . 0
N1S N 0.3331(5) 0.1640(8) 0.2321(4) 0.049(3) Uiso 1 d . . 0
C2S C 0.3592(6) 0.1868(10) 0.2025(5) 0.042(4) Uiso 1 d . . 0
C3S C 0.4037(6) 0.2655(10) 0.2239(5) 0.043(4) Uiso 1 d . . 0
O31S O 0.4120(4) 0.2894(6) 0.2695(3) 0.045(3) Uiso 1 d . . 0
O32S O 0.3786(4) 0.3350(7) 0.1860(4) 0.060(3) Uiso 1 d . . 0
C32S C 0.4025(8) 0.4235(12) 0.2014(7) 0.078(6) Uiso 1 d . . 0
H31S H 0.3837(32) 0.4674(18) 0.1747(15) 0.100 Uiso 1 d R . 0
H32S H 0.4442(11) 0.4231(20) 0.2106(37) 0.100 Uiso 1 d R . 0
H33S H 0.3964(41) 0.4427(32) 0.2300(25) 0.100 Uiso 1 d R . 0
C4S C 0.4639(6) 0.2353(10) 0.2248(6) 0.050(4) Uiso 1 d . . 0
N5S N 0.5028(5) 0.2013(8) 0.2678(4) 0.051(3) Uiso 1 d . . 0
C6S C 0.5549(7) 0.1700(11) 0.2699(6) 0.061(5) Uiso 1 d . . 0
H6S H 0.5826(7) 0.1469(11) 0.3002(6) 0.100 Uiso 1 d R . 0
C7S C 0.5682(8) 0.1721(12) 0.2293(6) 0.066(5) Uiso 1 d . . 0
H7S H 0.6040(8) 0.1500(12) 0.2317(6) 0.100 Uiso 1 d R . 0
C8S C 0.5283(7) 0.2062(11) 0.1864(6) 0.067(5) Uiso 1 d . . 0
H8S H 0.5360(7) 0.2079(11) 0.1584(6) 0.100 Uiso 1 d R . 0
C9S C 0.4739(7) 0.2399(11) 0.1820(6) 0.063(5) Uiso 1 d . . 0
H9S H 0.4460(7) 0.2641(11) 0.1521(6) 0.100 Uiso 1 d R . 0
C10S C 0.3465(7) 0.1417(11) 0.1578(6) 0.055(4) Uiso 1 d . . 0
H10S H 0.3647(7) 0.1587(11) 0.1376(6) 0.100 Uiso 1 d R . 0
C11S C 0.3064(8) 0.0701(13) 0.1443(7) 0.077(6) Uiso 1 d . . 0
H11S H 0.2976(8) 0.0383(13) 0.1147(7) 0.100 Uiso 1 d R . 0
C12S C 0.2793(7) 0.0459(12) 0.1735(6) 0.063(5) Uiso 1 d . . 0
H12S H 0.2532(7) -0.0034(12) 0.1648(6) 0.100 Uiso 1 d R . 0
C13S C 0.2921(6) 0.0961(10) 0.2171(5) 0.051(4) Uiso 1 d . . 0
H13S H 0.2717(6) 0.0831(10) 0.2361(5) 0.100 Uiso 1 d R . 0
P1 P 0.0988(2) 0.1896(4) 0.1889(2) 0.0686(14) Uani 1 d . . 0
F11 F 0.1258(5) 0.2641(8) 0.2329(4) 0.098(4) Uani 1 d . . 0
F12 F 0.0742(5) 0.1173(8) 0.1452(4) 0.108(4) Uani 1 d . . 0
F13 F 0.0363(5) 0.2322(9) 0.1719(4) 0.112(4) Uani 1 d . . 0
F14 F 0.1626(5) 0.1482(8) 0.2042(4) 0.104(4) Uani 1 d . . 0
F15 F 0.1087(5) 0.2590(8) 0.1523(4) 0.104(4) Uani 1 d . . 0
F16 F 0.0882(6) 0.1225(9) 0.2245(5) 0.124(4) Uani 1 d . . 0
P2 P 0.7328(2) 0.2578(4) 0.3648(2) 0.088(2) Uani 1 d D . 0
F21 F 0.6792(5) 0.3246(11) 0.3489(6) 0.157(6) Uani 1 d . . 0
F22 F 0.7861(5) 0.1913(8) 0.3802(6) 0.158(7) Uani 1 d . . 0
F23 F 0.7242(15) 0.2265(23) 0.4119(9) 0.135(12) Uiso 0.50 d PD 1 0
F24 F 0.7378(14) 0.2943(22) 0.3171(8) 0.133(10) Uiso 0.50 d PD 1 0
F25 F 0.6952(9) 0.1746(12) 0.3323(9) 0.100(8) Uiso 0.50 d PD 1 0
F26 F 0.7733(9) 0.3372(13) 0.3986(9) 0.103(8) Uiso 0.50 d PD 1 0
F23' F 0.7485(16) 0.2684(27) 0.4218(5) 0.150(13) Uiso 0.50 d PD 2 0
F24' F 0.7153(13) 0.2384(23) 0.3082(5) 0.125(9) Uiso 0.50 d PD 2 0
F25' F 0.6892(9) 0.1771(13) 0.3609(11) 0.108(8) Uiso 0.50 d PD 2 0
F26' F 0.7766(9) 0.3379(13) 0.3689(11) 0.110(8) Uiso 0.50 d PD 2 0
P3 P 0.7790(3) 0.3247(5) 0.5915(2) 0.118(2) Uani 1 d D . 0
F31 F 0.7903(6) 0.4181(7) 0.5725(6) 0.202(8) Uani 1 d D . 0
F32 F 0.7681(6) 0.2285(7) 0.6121(5) 0.189(8) Uani 1 d D . 0
F33 F 0.7122(5) 0.3303(15) 0.5542(8) 0.156(13) Uiso 0.50 d PD 1 0
F34 F 0.8448(5) 0.3184(15) 0.6312(8) 0.149(11) Uiso 0.50 d PD 1 0
F35 F 0.7933(14) 0.2723(13) 0.5519(9) 0.187(16) Uiso 0.50 d PD 1 0
F36 F 0.7633(12) 0.3714(12) 0.6327(7) 0.121(9) Uiso 0.50 d PD 1 0
F33' F 0.7139(6) 0.3530(15) 0.5787(12) 0.178(15) Uiso 0.50 d PD 2 0
F34' F 0.8438(6) 0.2943(14) 0.6032(11) 0.139(10) Uiso 0.50 d PD 2 0
F35' F 0.7579(13) 0.2778(13) 0.5388(5) 0.142(11) Uiso 0.50 d PD 2 0
F36' F 0.8007(15) 0.3663(15) 0.6452(5) 0.251(23) Uiso 0.50 d PD 2 0
P4 P 0.6033(3) 0.7007(4) 0.4725(2) 0.106(2) Uani 1 d D . 0
F41 F 0.6329(10) 0.7526(16) 0.5237(6) 0.187(16) Uiso 0.50 d PD 1 0
F42 F 0.5769(9) 0.6474(13) 0.4215(5) 0.114(8) Uiso 0.50 d PD 1 0
F43 F 0.5493(7) 0.7669(14) 0.4559(9) 0.130(9) Uiso 0.50 d PD 1 0
F44 F 0.6604(8) 0.6386(16) 0.4889(10) 0.195(15) Uiso 0.50 d PD 1 0
F45 F 0.6324(11) 0.7683(16) 0.4475(9) 0.199(15) Uiso 0.50 d PD 1 0
F46 F 0.5753(13) 0.6305(17) 0.4958(10) 0.274(23) Uiso 0.50 d PD 1 0
F41' F 0.6484(6) 0.7714(10) 0.5085(6) 0.087(7) Uiso 0.50 d PD 2 0
F42' F 0.5537(7) 0.6342(12) 0.4346(7) 0.137(11) Uiso 0.50 d PD 2 0
F43' F 0.5689(9) 0.7832(10) 0.4367(6) 0.122(9) Uiso 0.50 d PD 2 0
F44' F 0.6316(8) 0.6162(9) 0.5072(6) 0.096(7) Uiso 0.50 d PD 2 0
F45' F 0.6407(9) 0.6853(16) 0.4431(8) 0.168(12) Uiso 0.50 d PD 2 0
F46' F 0.5619(8) 0.7129(15) 0.5001(7) 0.130(9) Uiso 0.50 d PD 2 0
O1W O 0.4426(13) 0.8424(21) 0.4200(11) 0.112(10) Uiso 0.50 d P . 2
O2W O 0.3345(13) 0.7760(22) 0.3626(11) 0.122(10) Uiso 0.50 d P . 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O31P 1.934(9) . ?
Cu1 N5Q 2.025(11) . ?
Cu1 N1P 2.042(12) . ?
Cu1 N1A 2.057(13) . ?
Cu1 N4A 2.298(12) . ?
Cu1 O31Q 2.429(10) . ?
Cu2 O31Q 1.921(10) . ?
Cu2 N5P 1.999(12) . ?
Cu2 N1Q 2.037(12) . ?
Cu2 N1B 2.085(12) . ?
Cu2 N4B 2.318(13) . ?
Cu2 O31P 2.338(9) . ?
N1A C12A 1.34(2) . ?
N1A C2A 1.35(2) . ?
C2A C9A 1.38(2) . ?
C2A C3A 1.46(2) . ?
C3A N4A 1.35(2) . ?
C3A C8A 1.40(2) . ?
N4A C5A 1.30(2) . ?
C5A C6A 1.38(2) . ?
C6A C7A 1.36(3) . ?
C7A C8A 1.37(3) . ?
C9A C10A 1.35(2) . ?
C10A C11A 1.33(2) . ?
C11A C12A 1.42(2) . ?
N1B C12B 1.31(2) . ?
N1B C2B 1.34(2) . ?
C2B C9B 1.39(2) . ?
C2B C3B 1.46(2) . ?
C3B N4B 1.34(2) . ?
C3B C8B 1.37(2) . ?
N4B C5B 1.35(2) . ?
C5B C6B 1.40(2) . ?
C6B C7B 1.34(2) . ?
C7B C8B 1.40(2) . ?
C9B C10B 1.38(2) . ?
C10B C11B 1.36(2) . ?
C11B C12B 1.40(2) . ?
N1P C2P 1.31(2) . ?
N1P C13P 1.36(2) . ?
C2P C10P 1.39(2) . ?
C2P C3P 1.52(2) . ?
C3P O31P 1.38(2) . ?
C3P O32P 1.42(2) . ?
C3P C4P 1.53(2) . ?
O32P C32P 1.42(2) . ?
C4P N5P 1.32(2) . ?
C4P C9P 1.40(2) . ?
N5P C6P 1.37(2) . ?
C6P C7P 1.35(2) . ?
C7P C8P 1.35(2) . ?
C8P C9P 1.38(2) . ?
C10P C11P 1.38(2) . ?
C11P C12P 1.35(2) . ?
C12P C13P 1.35(2) . ?
N1Q C2Q 1.33(2) . ?
N1Q C13Q 1.37(2) . ?
C2Q C10Q 1.39(2) . ?
C2Q C3Q 1.53(2) . ?
C3Q O31Q 1.36(2) . ?
C3Q O32Q 1.46(2) . ?
C3Q C4Q 1.57(2) . ?
O32Q C32Q 1.43(2) . ?
C4Q N5Q 1.32(2) . ?
C4Q C9Q 1.38(2) . ?
N5Q C6Q 1.36(2) . ?
C6Q C7Q 1.37(2) . ?
C7Q C8Q 1.38(2) . ?
C8Q C9Q 1.41(2) . ?
C10Q C11Q 1.38(2) . ?
C11Q C12Q 1.37(2) . ?
C12Q C13Q 1.34(2) . ?
Cu3 O31R 1.923(10) . ?
Cu3 N5S 2.004(12) . ?
Cu3 N1C 2.026(13) . ?
Cu3 N1R 2.059(12) . ?
Cu3 N4C 2.300(13) . ?
Cu3 O31S 2.405(9) . ?
Cu4 O31S 1.926(9) . ?
Cu4 N5R 1.989(12) . ?
Cu4 N1S 2.035(12) . ?
Cu4 N1D 2.096(13) . ?
Cu4 N4D 2.306(13) . ?
Cu4 O31R 2.402(10) . ?
N1C C2C 1.33(2) . ?
N1C C12C 1.36(2) . ?
C2C C9C 1.40(2) . ?
C2C C3C 1.48(2) . ?
C3C N4C 1.34(2) . ?
C3C C8C 1.40(2) . ?
N4C C5C 1.35(2) . ?
C5C C6C 1.39(2) . ?
C6C C7C 1.35(2) . ?
C7C C8C 1.37(3) . ?
C9C C10C 1.35(2) . ?
C10C C11C 1.40(2) . ?
C11C C12C 1.39(2) . ?
N1D C12D 1.30(2) . ?
N1D C2D 1.37(2) . ?
C2D C9D 1.40(2) . ?
C2D C3D 1.43(2) . ?
C3D N4D 1.34(2) . ?
C3D C8D 1.37(2) . ?
N4D C5D 1.31(2) . ?
C5D C6D 1.38(2) . ?
C6D C7D 1.32(2) . ?
C7D C8D 1.34(2) . ?
C9D C10D 1.34(3) . ?
C10D C11D 1.35(3) . ?
C11D C12D 1.38(2) . ?
N1R C2R 1.31(2) . ?
N1R C13R 1.34(2) . ?
C2R C10R 1.42(2) . ?
C2R C3R 1.50(2) . ?
C3R O31R 1.36(2) . ?
C3R O32R 1.42(2) . ?
C3R C4R 1.53(2) . ?
O32R C32R 1.42(2) . ?
C4R N5R 1.35(2) . ?
C4R C9R 1.38(2) . ?
N5R C6R 1.36(2) . ?
C6R C7R 1.40(2) . ?
C7R C8R 1.33(2) . ?
C8R C9R 1.39(2) . ?
C10R C11R 1.38(2) . ?
C11R C12R 1.32(2) . ?
C12R C13R 1.38(2) . ?
N1S C2S 1.35(2) . ?
N1S C13S 1.36(2) . ?
C2S C10S 1.39(2) . ?
C2S C3S 1.53(2) . ?
C3S O31S 1.321(15) . ?
C3S O32S 1.44(2) . ?
C3S C4S 1.57(2) . ?
O32S C32S 1.41(2) . ?
C4S N5S 1.32(2) . ?
C4S C9S 1.40(2) . ?
N5S C6S 1.36(2) . ?
C6S C7S 1.38(2) . ?
C7S C8S 1.33(2) . ?
C8S C9S 1.41(2) . ?
C10S C11S 1.38(2) . ?
C11S C12S 1.36(2) . ?
C12S C13S 1.39(2) . ?
P1 F16 1.543(12) . ?
P1 F13 1.559(11) . ?
P1 F12 1.573(11) . ?
P1 F15 1.577(12) . ?
P1 F14 1.586(11) . ?
P1 F11 1.601(11) . ?
P2 F22 1.554(11) . ?
P2 F21 1.560(12) . ?
P2 F24 1.564(10) . ?
P2 F24' 1.566(10) . ?
P2 F23 1.569(10) . ?
P2 F23' 1.570(10) . ?
P2 F26' 1.571(10) . ?
P2 F25' 1.573(10) . ?
P2 F26 1.578(10) . ?
P2 F25 1.579(10) . ?
P3 F31 1.540(12) . ?
P3 F35 1.565(9) . ?
P3 F36' 1.566(9) . ?
P3 F34 1.568(9) . ?
P3 F33 1.567(9) . ?
P3 F33' 1.570(9) . ?
P3 F35' 1.572(9) . ?
P3 F34' 1.577(9) . ?
P3 F36 1.590(9) . ?
P3 F32 1.594(12) . ?
P4 F45' 1.551(9) . ?
P4 F46 1.559(9) . ?
P4 F44' 1.560(9) . ?
P4 F41' 1.560(9) . ?
P4 F43 1.561(9) . ?
P4 F41 1.565(9) . ?
P4 F42 1.567(9) . ?
P4 F45 1.585(9) . ?
P4 F44 1.586(9) . ?
P4 F43' 1.586(9) . ?
P4 F46' 1.590(9) . ?
P4 F42' 1.594(9) . ?
|
1101110.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/11/1101110.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101110
loop_
_publ_author_name
'Jos\'e M. Seco'
'Miguel Quir\'os'
'Mar\'ia J. Gonz\'alez Garmendia'
_publ_section_title
;
Synthesis, X-ray crystal structure and spectroscopic, magnetic and EPR
studies of copper(II) dimers with methoxy-di-(2-pyridyl)methoxide as
bridging ligand
;
_journal_name_full Polyhedron
_journal_page_first 1005
_journal_page_last 1013
_journal_paper_doi 10.1016/S0277-5387(00)00356-9
_journal_volume 19
_journal_year 2000
_chemical_formula_sum 'C36 H24 Cu F12 N6 P2'
_chemical_formula_weight 894.09
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_cell_angle_alpha 90.00
_cell_angle_beta 94.382(9)
_cell_angle_gamma 90.00
_cell_formula_units_Z 12
_cell_length_a 54.836(8)
_cell_length_b 15.9230(10)
_cell_length_c 12.2990(10)
_cell_measurement_temperature 293(2)
_cell_volume 10707.5(19)
_diffrn_ambient_temperature 293(2)
_exptl_crystal_density_diffrn 1.664
_refine_ls_R_factor_obs 0.0883
_refine_ls_wR_factor_obs 0.2557
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
;
_cod_original_sg_symbol_H-M 'C 2/c'
_cod_database_code 1101110
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'-x, y, -z-1/2'
'-x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z-1/2'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0551(9) 0.0490(9) 0.0432(8) 0.0020(6) 0.0142(6) -0.0047(6)
N1A 0.059(6) 0.087(8) 0.044(6) 0.012(6) 0.014(5) 0.005(6)
C2A 0.051(7) 0.086(9) 0.038(6) 0.010(6) 0.017(5) -0.017(7)
C3A 0.058(7) 0.056(7) 0.041(6) -0.001(5) 0.015(6) -0.012(6)
N4A 0.059(6) 0.062(6) 0.046(6) 0.001(5) 0.006(5) -0.003(5)
C5A 0.069(9) 0.069(9) 0.075(9) 0.006(7) 0.017(7) 0.015(7)
C6A 0.069(9) 0.066(9) 0.108(13) 0.008(9) 0.026(9) 0.006(7)
C7A 0.111(13) 0.050(8) 0.097(12) -0.010(8) 0.057(10) -0.007(8)
C8A 0.075(9) 0.056(8) 0.067(9) 0.006(7) 0.029(7) -0.012(7)
C9A 0.104(12) 0.080(10) 0.051(8) -0.015(7) 0.018(8) -0.023(9)
C10A 0.091(11) 0.113(13) 0.044(8) 0.003(8) 0.001(7) -0.033(10)
C11A 0.060(8) 0.107(11) 0.044(7) 0.013(8) 0.000(6) -0.033(8)
C12A 0.066(10) 0.136(15) 0.057(9) 0.023(10) -0.010(7) -0.025(10)
C13A 0.056(9) 0.123(14) 0.080(11) 0.030(10) 0.004(8) -0.004(9)
C14A 0.056(8) 0.105(12) 0.073(9) 0.033(8) 0.017(7) -0.005(8)
N1B 0.052(6) 0.049(6) 0.057(6) 0.002(5) 0.000(5) 0.008(5)
C2B 0.073(9) 0.076(9) 0.043(7) -0.004(6) 0.009(6) 0.007(7)
C3B 0.058(7) 0.044(6) 0.046(7) -0.002(5) 0.004(5) 0.019(5)
N4B 0.053(6) 0.049(6) 0.049(6) -0.005(4) 0.010(5) 0.001(4)
C5B 0.059(8) 0.066(8) 0.065(8) 0.012(6) 0.009(6) -0.001(6)
C6B 0.071(9) 0.056(8) 0.091(11) 0.006(7) 0.029(8) -0.005(6)
C7B 0.107(12) 0.063(9) 0.069(10) 0.001(7) 0.040(9) -0.012(8)
C8B 0.101(11) 0.046(7) 0.050(8) 0.007(5) 0.020(7) 0.011(7)
C9B 0.142(15) 0.057(9) 0.052(9) 0.009(6) 0.012(9) 0.000(9)
C10B 0.129(15) 0.062(9) 0.064(10) -0.009(7) -0.014(9) 0.006(9)
C11B 0.077(9) 0.041(7) 0.068(9) -0.010(6) -0.020(7) 0.025(6)
C12B 0.074(11) 0.101(12) 0.088(12) -0.012(10) -0.025(9) 0.037(9)
C13B 0.054(9) 0.093(12) 0.111(13) -0.027(10) -0.008(9) 0.023(8)
C14B 0.057(8) 0.091(10) 0.075(9) -0.020(8) 0.013(7) -0.025(7)
N1C 0.056(6) 0.056(6) 0.056(6) 0.004(5) 0.015(5) 0.007(5)
C2C 0.038(6) 0.060(8) 0.059(7) 0.008(6) -0.013(5) -0.002(5)
C3C 0.037(6) 0.063(8) 0.048(7) 0.015(6) -0.007(5) 0.000(5)
N4C 0.051(6) 0.056(7) 0.060(6) 0.006(5) 0.008(5) -0.001(5)
C5C 0.064(8) 0.080(9) 0.079(9) -0.002(8) 0.031(7) -0.010(7)
C6C 0.064(9) 0.141(17) 0.068(10) 0.022(10) 0.024(7) 0.003(10)
C7C 0.064(9) 0.109(13) 0.081(11) 0.044(10) 0.016(8) -0.011(9)
C8C 0.052(8) 0.082(10) 0.074(9) 0.030(8) -0.001(7) -0.012(7)
C9C 0.071(10) 0.073(11) 0.103(12) 0.042(9) -0.001(9) -0.015(8)
C10C 0.076(10) 0.051(8) 0.118(13) 0.030(9) -0.023(10) -0.005(7)
C11C 0.064(8) 0.051(8) 0.082(10) 0.002(7) -0.009(7) -0.007(6)
C12C 0.076(9) 0.060(9) 0.097(11) -0.018(8) -0.021(8) 0.023(7)
C13C 0.081(10) 0.076(10) 0.068(9) -0.005(8) 0.011(7) 0.019(8)
C14C 0.060(8) 0.067(9) 0.060(8) -0.008(6) 0.003(6) -0.005(6)
Cu2 0.0555(12) 0.0520(12) 0.0374(11) 0.000 0.0081(8) 0.000
N1D 0.069(7) 0.068(7) 0.042(6) 0.005(5) 0.007(5) 0.014(5)
C2D 0.076(8) 0.047(7) 0.039(6) -0.007(5) 0.006(6) 0.011(6)
C3D 0.072(8) 0.051(7) 0.049(7) 0.001(6) 0.006(6) -0.010(6)
N4D 0.080(8) 0.067(7) 0.050(6) -0.002(5) -0.003(5) -0.009(6)
C5D 0.093(11) 0.067(9) 0.073(9) 0.005(7) -0.012(8) -0.020(8)
C6D 0.092(11) 0.094(12) 0.110(13) 0.015(10) -0.006(10) -0.058(10)
C7D 0.112(13) 0.111(14) 0.074(11) 0.018(9) 0.004(10) -0.037(11)
C8D 0.106(12) 0.072(9) 0.049(8) 0.012(7) 0.005(8) 0.002(8)
C9D 0.141(15) 0.107(13) 0.047(9) 0.020(8) 0.003(9) -0.039(12)
C10D 0.111(13) 0.101(12) 0.048(8) 0.004(8) -0.008(8) 0.009(10)
C11D 0.061(8) 0.060(8) 0.057(8) -0.014(6) 0.004(6) 0.009(6)
C12D 0.056(8) 0.075(9) 0.066(9) -0.019(7) 0.004(6) 0.013(7)
C13D 0.054(8) 0.093(11) 0.077(10) -0.017(9) 0.011(7) 0.016(7)
C14D 0.071(9) 0.079(10) 0.065(9) -0.011(7) 0.025(7) -0.016(7)
C3F 0.047(6) 0.059(7) 0.046(6) 0.005(6) -0.007(5) 0.002(5)
N4F 0.048(6) 0.073(7) 0.048(6) -0.004(5) 0.010(5) -0.004(5)
C5F 0.049(7) 0.119(13) 0.058(8) 0.001(8) 0.008(6) 0.014(8)
C6F 0.050(9) 0.161(19) 0.073(10) 0.021(12) 0.020(7) -0.009(10)
C7F 0.058(9) 0.133(16) 0.086(12) 0.050(11) -0.006(8) -0.032(10)
C8F 0.056(8) 0.085(11) 0.082(10) 0.031(8) -0.013(7) 0.003(7)
C9F 0.096(13) 0.042(7) 0.128(16) 0.012(8) -0.016(9) -0.024(8)
P1 0.068(2) 0.066(2) 0.048(2) -0.0001(15) 0.009(2) 0.004(2)
F11 0.063(5) 0.118(7) 0.105(7) 0.036(5) 0.011(4) 0.001(5)
F12 0.067(5) 0.088(6) 0.106(6) -0.002(5) 0.004(4) 0.010(4)
F13 0.123(7) 0.143(8) 0.051(5) -0.006(5) 0.011(5) -0.010(6)
F14 0.116(7) 0.152(9) 0.047(4) -0.005(5) 0.003(4) 0.017(6)
F15 0.136(8) 0.067(6) 0.119(8) 0.002(5) -0.005(6) -0.014(5)
F16 0.114(7) 0.061(5) 0.115(7) 0.010(4) 0.028(6) 0.013(4)
P2 0.067(3) 0.177(5) 0.060(2) 0.007(3) 0.008(2) -0.003(3)
F21 0.155(10) 0.240(15) 0.063(6) 0.002(7) 0.019(6) -0.018(10)
F22 0.100(8) 0.464(28) 0.070(7) 0.023(11) 0.008(6) -0.028(12)
F23 0.241(17) 0.230(18) 0.166(13) -0.035(12) 0.107(13) -0.085(15)
F24 0.218(17) 0.271(21) 0.190(15) -0.081(14) 0.052(12) -0.163(17)
F25 0.141(11) 0.233(17) 0.145(11) 0.001(11) 0.028(9) 0.065(11)
F26 0.211(16) 0.472(36) 0.229(18) 0.213(22) 0.145(14) 0.200(21)
P3 0.072(2) 0.089(3) 0.077(3) 0.011(2) -0.001(2) 0.006(2)
F31 0.144(10) 0.231(14) 0.079(7) 0.033(8) -0.001(6) 0.047(10)
F32 0.187(12) 0.207(14) 0.086(7) -0.044(8) -0.011(7) 0.018(11)
F33 0.206(13) 0.165(12) 0.134(10) 0.007(9) 0.019(9) -0.081(11)
F34 0.143(12) 0.144(12) 0.440(31) 0.012(16) 0.069(15) -0.054(10)
F35 0.161(11) 0.181(12) 0.109(8) -0.014(8) -0.027(7) 0.080(9)
F36 0.142(10) 0.203(15) 0.185(13) 0.039(11) 0.036(9) 0.091(10)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Cu1 Cu 0.16535(2) 0.26722(8) 0.41685(10) 0.0486(5) Uani 1 d . .
N1A N 0.1330(2) 0.2666(7) 0.2884(8) 0.063(3) Uani 1 d . .
C2A C 0.1355(2) 0.2029(9) 0.2193(9) 0.058(3) Uani 1 d . .
C3A C 0.1549(2) 0.1442(7) 0.2448(9) 0.051(3) Uani 1 d . .
N4A N 0.1694(2) 0.1569(6) 0.3345(7) 0.056(2) Uani 1 d . .
C5A C 0.1882(2) 0.1048(9) 0.3612(11) 0.071(4) Uani 1 d . .
H5A H 0.1981(2) 0.1148(9) 0.4248(11) 0.100 Uiso 1 d R .
C6A C 0.1934(3) 0.0370(9) 0.2966(14) 0.080(4) Uani 1 d . .
H6A H 0.2063(3) 0.0003(9) 0.3155(14) 0.100 Uiso 1 d R .
C7A C 0.1782(3) 0.0271(9) 0.2013(14) 0.083(5) Uani 1 d . .
H7A H 0.1815(3) -0.0162(9) 0.1539(14) 0.100 Uiso 1 d R .
C8A C 0.1584(2) 0.0789(8) 0.1743(11) 0.065(3) Uani 1 d . .
C9A C 0.1418(3) 0.0681(10) 0.0772(11) 0.078(4) Uani 1 d . .
H9A H 0.1437(3) 0.0225(10) 0.0313(11) 0.100 Uiso 1 d R .
C10A C 0.1236(3) 0.1236(11) 0.0532(11) 0.083(5) Uani 1 d . .
H10A H 0.1133(3) 0.1162(11) -0.0097(11) 0.100 Uiso 1 d R .
C11A C 0.1200(2) 0.1919(10) 0.1215(10) 0.071(4) Uani 1 d . .
C12A C 0.1022(3) 0.2538(13) 0.0982(12) 0.087(5) Uani 1 d . .
H12A H 0.0916(3) 0.2482(13) 0.0357(12) 0.100 Uiso 1 d R .
C13A C 0.0996(3) 0.3218(12) 0.1642(13) 0.087(5) Uani 1 d . .
H13A H 0.0882(3) 0.3639(12) 0.1472(13) 0.100 Uiso 1 d R .
C14A C 0.1158(2) 0.3239(10) 0.2608(11) 0.077(4) Uani 1 d . .
H14A H 0.1142(2) 0.3684(10) 0.3086(11) 0.100 Uiso 1 d R .
N1B N 0.1980(2) 0.2657(6) 0.5463(8) 0.053(2) Uani 1 d . .
C2B C 0.1913(2) 0.2329(9) 0.6403(10) 0.064(3) Uani 1 d . .
C3B C 0.1663(2) 0.2048(7) 0.6408(9) 0.049(3) Uani 1 d . .
N4B N 0.1522(2) 0.2073(6) 0.5471(7) 0.050(2) Uani 1 d . .
C5B C 0.1295(2) 0.1760(8) 0.5430(10) 0.063(3) Uani 1 d . .
H5B H 0.1195(2) 0.1804(8) 0.4787(10) 0.100 Uiso 1 d R .
C6B C 0.1203(3) 0.1361(8) 0.6351(12) 0.071(4) Uani 1 d . .
H6B H 0.1050(3) 0.1106(8) 0.6304(12) 0.100 Uiso 1 d R .
C7B C 0.1348(3) 0.1367(9) 0.7312(12) 0.078(4) Uani 1 d . .
H7B H 0.1286(3) 0.1156(9) 0.7939(12) 0.100 Uiso 1 d R .
C8B C 0.1589(3) 0.1683(7) 0.7373(10) 0.065(3) Uani 1 d . .
C9B C 0.1739(4) 0.1671(9) 0.8328(11) 0.083(5) Uani 1 d . .
H9B H 0.1679(4) 0.1485(9) 0.8974(11) 0.100 Uiso 1 d R .
C10B C 0.1974(4) 0.1937(9) 0.8317(12) 0.086(5) Uani 1 d . .
H10B H 0.2078(4) 0.1889(9) 0.8948(12) 0.100 Uiso 1 d R .
C11B C 0.2064(3) 0.2283(7) 0.7366(11) 0.063(4) Uani 1 d . .
C12B C 0.2305(3) 0.2635(11) 0.7320(15) 0.090(5) Uani 1 d . .
H12B H 0.2413(3) 0.2639(11) 0.7941(15) 0.100 Uiso 1 d R .
C13B C 0.2374(3) 0.2953(10) 0.6395(15) 0.087(5) Uani 1 d . .
H13B H 0.2531(3) 0.3170(10) 0.6359(15) 0.100 Uiso 1 d R .
C14B C 0.2209(2) 0.2960(9) 0.5471(12) 0.074(4) Uani 1 d . .
H14B H 0.2259(2) 0.3184(9) 0.4827(12) 0.100 Uiso 1 d R .
N1C N 0.1571(2) 0.3868(6) 0.4671(8) 0.056(2) Uani 1 d . .
C2C C 0.1671(2) 0.4455(7) 0.4045(9) 0.053(3) Uani 1 d . .
C3C C 0.1815(2) 0.4177(8) 0.3203(9) 0.050(3) Uani 1 d . .
N4C N 0.1843(2) 0.3347(6) 0.3084(8) 0.056(2) Uani 1 d . .
C5C C 0.1981(2) 0.3067(10) 0.2289(11) 0.073(4) Uani 1 d . .
H5C H 0.2000(2) 0.2492(10) 0.2199(11) 0.100 Uiso 1 d R .
C6C C 0.2093(3) 0.3610(13) 0.1610(12) 0.090(5) Uani 1 d . .
H6C H 0.2188(3) 0.3400(13) 0.1079(12) 0.100 Uiso 1 d R .
C7C C 0.2063(3) 0.4433(12) 0.1720(12) 0.084(5) Uani 1 d . .
H7C H 0.2138(3) 0.4801(12) 0.1262(12) 0.100 Uiso 1 d R .
C8C C 0.1921(2) 0.4744(9) 0.2516(11) 0.070(4) Uani 1 d . .
C9C C 0.1880(3) 0.5619(10) 0.2707(14) 0.083(5) Uani 1 d . .
H9C H 0.1951(3) 0.6011(10) 0.2271(14) 0.100 Uiso 1 d R .
C10C C 0.1742(3) 0.5897(9) 0.3492(14) 0.083(5) Uani 1 d . .
H10C H 0.1716(3) 0.6469(9) 0.3576(14) 0.100 Uiso 1 d R .
C11C C 0.1637(2) 0.5305(8) 0.4204(11) 0.066(4) Uani 1 d . .
C12C C 0.1486(3) 0.5533(9) 0.5044(13) 0.079(4) Uani 1 d . .
H12C H 0.1452(3) 0.6097(9) 0.5157(13) 0.100 Uiso 1 d R .
C13C C 0.1391(3) 0.4949(10) 0.5675(12) 0.075(4) Uani 1 d . .
H13C H 0.1296(3) 0.5104(10) 0.6239(12) 0.100 Uiso 1 d R .
C14C C 0.1436(2) 0.4109(8) 0.5471(10) 0.063(3) Uani 1 d . .
H14C H 0.1371(2) 0.3702(8) 0.5906(10) 0.100 Uiso 1 d R .
Cu2 Cu 0.0000 0.28616(12) 0.2500 0.0481(6) Uani 1 d S .
N1D N 0.0321(2) 0.2805(6) 0.3643(7) 0.060(3) Uani 1 d . .
C2D C 0.0286(2) 0.2255(7) 0.4471(9) 0.054(3) Uani 1 d . .
C3D C 0.0061(2) 0.1821(7) 0.4470(9) 0.057(3) Uani 1 d . .
N4D N -0.0106(2) 0.1986(7) 0.3632(8) 0.066(3) Uani 1 d . .
C5D C -0.0320(3) 0.1599(9) 0.3603(12) 0.079(4) Uani 1 d . .
H5D H -0.0436(3) 0.1704(9) 0.3027(12) 0.100 Uiso 1 d R .
C6D C -0.0376(3) 0.1038(10) 0.4415(14) 0.099(5) Uani 1 d . .
H6D H -0.0529(3) 0.0784(10) 0.4376(14) 0.100 Uiso 1 d R .
C7D C -0.0210(3) 0.0849(11) 0.5270(13) 0.099(5) Uani 1 d . .
H7D H -0.0246(3) 0.0461(11) 0.5800(13) 0.100 Uiso 1 d R .
C8D C 0.0018(3) 0.1268(9) 0.5315(10) 0.076(4) Uani 1 d . .
C9D C 0.0204(4) 0.1156(11) 0.6179(11) 0.099(6) Uani 1 d . .
H9D H 0.0176(4) 0.0779(11) 0.6735(11) 0.100 Uiso 1 d R .
C10D C 0.0417(3) 0.1574(11) 0.6223(11) 0.087(5) Uani 1 d . .
H10D H 0.0535(3) 0.1478(11) 0.6795(11) 0.100 Uiso 1 d R .
C11D C 0.0465(2) 0.2181(8) 0.5363(10) 0.059(3) Uani 1 d . .
C12D C 0.0678(2) 0.2665(9) 0.5377(12) 0.066(3) Uani 1 d . .
H12D H 0.0795(2) 0.2634(9) 0.5962(12) 0.100 Uiso 1 d R .
C13D C 0.0710(2) 0.3165(10) 0.4540(12) 0.074(4) Uani 1 d . .
H13D H 0.0854(2) 0.3469(10) 0.4527(12) 0.100 Uiso 1 d R .
C14D C 0.0530(2) 0.3252(9) 0.3675(11) 0.071(4) Uani 1 d . .
H14D H 0.0556(2) 0.3623(9) 0.3112(11) 0.100 Uiso 1 d R .
C3F C 0.0076(2) 0.4642(7) 0.2050(9) 0.051(3) Uani 1 d . .
N4F N 0.0137(2) 0.3869(6) 0.1650(7) 0.056(2) Uani 1 d . .
C5F C 0.0276(2) 0.3898(11) 0.0801(11) 0.075(4) Uani 1 d . .
H5F H 0.0320(2) 0.3386(11) 0.0510(11) 0.100 Uiso 1 d R .
C6F C 0.0358(3) 0.4612(15) 0.0320(13) 0.094(6) Uani 1 d . .
H6F H 0.0457(3) 0.4579(15) -0.0260(13) 0.100 Uiso 1 d R .
C7F C 0.0291(3) 0.5367(13) 0.0719(14) 0.093(6) Uani 1 d . .
H7F H 0.0343(3) 0.5856(13) 0.0392(14) 0.100 Uiso 1 d R .
C8F C 0.0147(2) 0.5426(10) 0.1611(12) 0.075(4) Uani 1 d . .
C9F C 0.0066(3) 0.6148(8) 0.2083(14) 0.090(5) Uani 1 d . .
H9F H 0.0107(3) 0.6663(8) 0.1786(14) 0.100 Uiso 1 d R .
P1 P 0.08155(6) 0.0335(2) 0.3380(2) 0.0605(9) Uani 1 d . .
F11 F 0.05289(14) 0.0341(6) 0.3197(7) 0.095(3) Uani 1 d . .
F12 F 0.11011(14) 0.0313(5) 0.3556(7) 0.087(2) Uani 1 d . .
F13 F 0.0794(2) 0.0399(7) 0.4639(6) 0.105(3) Uani 1 d . .
F14 F 0.0837(2) 0.0254(7) 0.2109(6) 0.105(3) Uani 1 d . .
F15 F 0.0810(2) -0.0650(6) 0.3468(8) 0.108(3) Uani 1 d . .
F16 F 0.0823(2) 0.1309(5) 0.3274(7) 0.096(3) Uani 1 d . .
P2 P 0.24219(8) 0.0407(4) 0.0594(3) 0.101(2) Uani 1 d . .
F21 F 0.2451(2) 0.0426(10) 0.1848(8) 0.152(5) Uani 1 d . .
F22 F 0.2400(2) 0.0479(14) -0.0656(9) 0.211(9) Uani 1 d . .
F23 F 0.2604(3) 0.1177(12) 0.0581(13) 0.208(8) Uani 1 d . .
F24 F 0.2252(3) -0.0325(13) 0.0647(14) 0.224(10) Uani 1 d . .
F25 F 0.2653(2) -0.0127(11) 0.0512(11) 0.172(6) Uani 1 d . .
F26 F 0.2197(3) 0.0970(18) 0.0638(16) 0.297(15) Uani 1 d . .
P3 P 0.08860(7) 0.5858(3) 0.2972(3) 0.0795(12) Uani 1 d . .
F31 F 0.0870(2) 0.5724(10) 0.1706(8) 0.152(5) Uani 1 d . .
F32 F 0.0897(3) 0.5975(10) 0.4225(9) 0.161(5) Uani 1 d . .
F33 F 0.0698(3) 0.5108(9) 0.3070(11) 0.168(5) Uani 1 d . .
F34 F 0.1072(3) 0.6559(10) 0.2860(20) 0.240(10) Uani 1 d . .
F35 F 0.1105(2) 0.5202(9) 0.3068(9) 0.153(5) Uani 1 d . .
F36 F 0.0672(2) 0.6480(10) 0.2795(12) 0.176(6) Uani 1 d . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N4B 2.043(9) . ?
Cu1 N4A 2.048(10) . ?
Cu1 N4C 2.055(9) . ?
Cu1 N1C 2.063(10) . ?
Cu1 N1A 2.283(10) . ?
Cu1 N1B 2.303(9) . ?
N1A C2A 1.34(2) . ?
N1A C14A 1.34(2) . ?
C2A C11A 1.43(2) . ?
C2A C3A 1.43(2) . ?
C3A N4A 1.325(14) . ?
C3A C8A 1.38(2) . ?
N4A C5A 1.35(2) . ?
C5A C6A 1.38(2) . ?
C6A C7A 1.40(2) . ?
C7A C8A 1.38(2) . ?
C8A C9A 1.45(2) . ?
C9A C10A 1.35(2) . ?
C10A C11A 1.40(2) . ?
C11A C12A 1.40(2) . ?
C12A C13A 1.37(2) . ?
C13A C14A 1.43(2) . ?
N1B C14B 1.34(2) . ?
N1B C2B 1.34(2) . ?
C2B C11B 1.39(2) . ?
C2B C3B 1.45(2) . ?
C3B N4B 1.339(14) . ?
C3B C8B 1.41(2) . ?
N4B C5B 1.337(15) . ?
C5B C6B 1.42(2) . ?
C6B C7B 1.37(2) . ?
C7B C8B 1.41(2) . ?
C8B C9B 1.38(2) . ?
C9B C10B 1.36(2) . ?
C10B C11B 1.42(2) . ?
C11B C12B 1.44(2) . ?
C12B C13B 1.33(2) . ?
C13B C14B 1.40(2) . ?
N1C C14C 1.330(15) . ?
N1C C2C 1.354(14) . ?
C2C C11C 1.38(2) . ?
C2C C3C 1.42(2) . ?
C3C N4C 1.340(15) . ?
C3C C8C 1.39(2) . ?
N4C C5C 1.35(2) . ?
C5C C6C 1.38(2) . ?
C6C C7C 1.33(2) . ?
C7C C8C 1.39(2) . ?
C8C C9C 1.43(2) . ?
C9C C10C 1.34(2) . ?
C10C C11C 1.44(2) . ?
C11C C12C 1.42(2) . ?
C12C C13C 1.34(2) . ?
C13C C14C 1.39(2) . ?
Cu2 N4D 2.083(11) 6_556 ?
Cu2 N4D 2.083(11) . ?
Cu2 N4F 2.085(10) 6_556 ?
Cu2 N4F 2.085(10) . ?
Cu2 N1D 2.169(10) 6_556 ?
Cu2 N1D 2.169(10) . ?
N1D C14D 1.35(2) . ?
N1D C2D 1.368(15) . ?
C2D C3D 1.41(2) . ?
C2D C11D 1.42(2) . ?
C3D N4D 1.35(2) . ?
C3D C8D 1.40(2) . ?
N4D C5D 1.32(2) . ?
C5D C6D 1.39(2) . ?
C6D C7D 1.37(2) . ?
C7D C8D 1.41(2) . ?
C8D C9D 1.43(2) . ?
C9D C10D 1.34(2) . ?
C10D C11D 1.47(2) . ?
C11D C12D 1.40(2) . ?
C12D C13D 1.32(2) . ?
C13D C14D 1.40(2) . ?
C3F N4F 1.375(15) . ?
C3F C8F 1.43(2) . ?
C3F C3F 1.44(2) 6_556 ?
N4F C5F 1.34(2) . ?
C5F C6F 1.37(2) . ?
C6F C7F 1.36(2) . ?
C7F C8F 1.40(2) . ?
C8F C9F 1.38(2) . ?
C9F C9F 1.30(3) 6_556 ?
P1 F16 1.557(9) . ?
P1 F12 1.565(8) . ?
P1 F13 1.565(8) . ?
P1 F11 1.571(8) . ?
P1 F15 1.573(10) . ?
P1 F14 1.582(8) . ?
P2 F24 1.497(14) . ?
P2 F26 1.53(2) . ?
P2 F25 1.537(13) . ?
P2 F22 1.538(11) . ?
P2 F21 1.539(10) . ?
P2 F23 1.58(2) . ?
P3 F34 1.525(14) . ?
P3 F36 1.539(12) . ?
P3 F32 1.548(11) . ?
P3 F31 1.567(11) . ?
P3 F35 1.588(11) . ?
P3 F33 1.588(13) . ?
|
1101111.cif | #------------------------------------------------------------------------------
#$Date: 2022-09-28 16:56:03 +0300 (Wed, 28 Sep 2022) $
#$Revision: 278244 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/11/1101111.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101111
loop_
_publ_author_name
'MAUD software'
_chemical_formula_sum 'Fe Li O4 P'
_chemical_name_common 'Lithium Iron Phosphate(V)'
_space_group_IT_number 62
_space_group_name_Hall '-P 2ac 2n'
_space_group_name_H-M_alt 'P n m a'
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P n m a'
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 90.
_cell_formula_units_Z 4
_cell_length_a 10.3328(3)
_cell_length_b 6.0043(2)
_cell_length_c 4.6977(2)
_refine_ls_d_res_high 5000
_refine_ls_d_res_low 0
_reflns_d_resolution_high 50
_reflns_d_resolution_low 0.3
_cod_original_formula_sum 'Fe1 Li1 O4 P1'
_cod_database_code 1101111
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 x+1/2,-y+1/2,-z+1/2
4 -x,y+1/2,-z
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 -x+1/2,y+1/2,z+1/2
8 x,-y+1/2,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
Fe1 Fe2+ 1. 0.2816(2) 0.25 0.975(7) -0.26(8)
Li1 Li1+ 1. 0.0 0.0 0.0 -3.1(4)
P1 P 1. 0.0948(5) 0.25 0.423(1) 0.0(1)
O1 O2- 1. 0.094(1) 0.25 0.741(2) 1.0(3)
O2 O2- 1. 0.453(1) 0.25 0.227(2) -0.0779727
O3 O2- 1. 0.1613(8) 0.047(1) 0.282(1) 0.6(2)
|
1101112.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/11/1101112.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101112
loop_
_publ_author_name
'Mustapha Aitali'
'Larbi El Firdoussi'
'Abdellah Karim'
'Alejandro F. Barrero'
'Miguel Quir\'os'
_publ_section_title
;
A ruthenium(II) complex with p-cymene and (S)-2-(anilinomethyl)pyrrolidine
;
_journal_name_full 'Acta Crystallographica, Section C'
_journal_page_first 1088
_journal_page_last 1089
_journal_paper_doi 10.1107/S0108270100008787
_journal_volume 56
_journal_year 2000
_chemical_formula_sum 'C21 H30 Cl2 N2 Ru'
_chemical_formula_weight 482.44
_space_group_IT_number 19
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_Hall 'P 2ac 2ab'
_symmetry_space_group_name_H-M 'P 21 21 21'
_cell_angle_alpha 90.00
_cell_angle_beta 90.00
_cell_angle_gamma 90.00
_cell_formula_units_Z 4
_cell_length_a 8.2107(3)
_cell_length_b 9.3093(4)
_cell_length_c 26.8707(9)
_cell_measurement_temperature 295(1)
_cell_volume 2053.89(13)
_diffrn_ambient_temperature 295(1)
_exptl_crystal_density_diffrn 1.560
_cod_duplicate_entry 2011325
_cod_database_code 1101112
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru Ru 0.40413(4) 0.36500(3) 0.131187(11) 0.02365(8) Uani 1 1 d . . .
Cl1 Cl 0.24482(17) 0.26862(15) 0.19947(5) 0.0390(3) Uani 1 1 d . . .
Cl2 Cl 0.70591(18) 0.07195(15) 0.03569(5) 0.0418(3) Uani 1 1 d . . .
N1A N 0.3716(5) 0.1629(4) 0.09410(14) 0.0286(8) Uani 1 1 d . . .
H1A H 0.4574 0.1551 0.0728 0.034 Uiso 1 1 d R . .
C2A C 0.2218(6) 0.1614(4) 0.06162(17) 0.0299(9) Uani 1 1 d . . .
H2A H 0.2513 0.1880 0.0275 0.036 Uiso 1 1 d R . .
C3A C 0.1598(8) 0.0073(6) 0.0630(2) 0.0407(12) Uani 1 1 d . . .
H31A H 0.2146 -0.0513 0.0383 0.049 Uiso 1 1 d R . .
H32A H 0.0432 0.0031 0.0574 0.049 Uiso 1 1 d R . .
C4A C 0.2026(7) -0.0407(6) 0.1158(2) 0.0404(11) Uani 1 1 d . . .
H41A H 0.1243 -0.0047 0.1397 0.048 Uiso 1 1 d R . .
H42A H 0.2072 -0.1446 0.1181 0.048 Uiso 1 1 d R . .
C5A C 0.3725(7) 0.0251(5) 0.1242(2) 0.0372(11) Uani 1 1 d . . .
H51A H 0.3901 0.0451 0.1592 0.045 Uiso 1 1 d R . .
H52A H 0.4576 -0.0391 0.1126 0.045 Uiso 1 1 d R . .
C6A C 0.0988(7) 0.2666(5) 0.08200(18) 0.0318(8) Uani 1 1 d . . .
H61A H 0.0083 0.2765 0.0590 0.038 Uiso 1 1 d R . .
H62A H 0.0568 0.2327 0.1136 0.038 Uiso 1 1 d R . .
N7A N 0.1819(5) 0.4079(4) 0.08864(14) 0.0284(7) Uani 1 1 d . . .
H7A H 0.2179 0.4317 0.0577 0.034 Uiso 1 1 d R . .
C1F C 0.0694(5) 0.5233(5) 0.10208(17) 0.0283(8) Uani 1 1 d . . .
C2F C 0.0011(7) 0.6062(5) 0.0644(2) 0.0380(11) Uani 1 1 d . . .
H2F H 0.0278 0.5883 0.0314 0.046 Uiso 1 1 d R . .
C3F C -0.1056(8) 0.7169(5) 0.0763(2) 0.0447(12) Uani 1 1 d . . .
H3F H -0.1511 0.7720 0.0510 0.054 Uiso 1 1 d R . .
C4F C -0.1456(7) 0.7437(6) 0.1247(3) 0.0451(13) Uani 1 1 d . . .
H4F H -0.2150 0.8194 0.1324 0.054 Uiso 1 1 d R . .
C5F C -0.0811(7) 0.6598(6) 0.1623(2) 0.0448(12) Uani 1 1 d . . .
H5F H -0.1126 0.6755 0.1951 0.054 Uiso 1 1 d R . .
C6F C 0.0292(7) 0.5501(6) 0.1515(2) 0.0371(10) Uani 1 1 d . . .
H6F H 0.0763 0.4966 0.1769 0.044 Uiso 1 1 d R . .
C1T C 0.5178(6) 0.5560(5) 0.09787(17) 0.0305(9) Uani 1 1 d . . .
C2T C 0.4798(7) 0.5857(5) 0.14851(17) 0.0325(9) Uani 1 1 d . . .
H2T H 0.4200 0.6672 0.1566 0.039 Uiso 1 1 d R . .
C3T C 0.5319(6) 0.4931(5) 0.18641(17) 0.0317(9) Uani 1 1 d . . .
H3T H 0.5015 0.5125 0.2191 0.038 Uiso 1 1 d R . .
C4T C 0.6289(5) 0.3688(6) 0.17668(16) 0.0295(8) Uani 1 1 d . . .
C5T C 0.6678(5) 0.3416(5) 0.12656(18) 0.0306(9) Uani 1 1 d . . .
H5T H 0.7313 0.2620 0.1188 0.037 Uiso 1 1 d R . .
C6T C 0.6134(6) 0.4343(5) 0.08743(17) 0.0302(9) Uani 1 1 d . . .
H6T H 0.6405 0.4128 0.0547 0.036 Uiso 1 1 d R . .
C7T C 0.4578(7) 0.6513(6) 0.0568(2) 0.0417(11) Uani 1 1 d . . .
H71T H 0.5339 0.7281 0.0515 0.050 Uiso 1 1 d R . .
H72T H 0.3538 0.6905 0.0658 0.050 Uiso 1 1 d R . .
H73T H 0.4470 0.5963 0.0267 0.050 Uiso 1 1 d R . .
C8T C 0.6785(7) 0.2729(7) 0.2195(2) 0.0409(11) Uani 1 1 d . . .
H8T H 0.5802 0.2512 0.2387 0.049 Uiso 1 1 d R . .
C9T C 0.7535(9) 0.1306(8) 0.2035(3) 0.0570(16) Uani 1 1 d . . .
H91T H 0.6797 0.0807 0.1819 0.068 Uiso 1 1 d R . .
H92T H 0.7743 0.0731 0.2325 0.068 Uiso 1 1 d R . .
H93T H 0.8540 0.1482 0.1863 0.068 Uiso 1 1 d R . .
C10T C 0.7957(9) 0.3540(9) 0.2539(2) 0.0565(16) Uani 1 1 d . . .
H01T H 0.8114 0.2999 0.2839 0.068 Uiso 1 1 d R . .
H02T H 0.7507 0.4463 0.2619 0.068 Uiso 1 1 d R . .
H03T H 0.8985 0.3664 0.2374 0.068 Uiso 1 1 d R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ru 0.02573(13) 0.02137(12) 0.02384(12) -0.00144(12) 0.00172(12) -0.00113(12)
Cl1 0.0409(6) 0.0417(6) 0.0343(5) 0.0061(5) 0.0094(5) -0.0026(5)
Cl2 0.0480(7) 0.0422(7) 0.0351(5) -0.0051(5) 0.0019(5) 0.0082(6)
N1A 0.0303(19) 0.0234(17) 0.0319(17) -0.0018(13) 0.0006(13) -0.0008(13)
C2A 0.039(2) 0.0223(19) 0.0287(18) -0.0005(14) -0.0026(17) -0.0006(16)
C3A 0.051(3) 0.026(2) 0.045(3) -0.004(2) -0.008(2) -0.004(2)
C4A 0.046(3) 0.025(2) 0.050(3) 0.0036(19) -0.005(2) -0.006(2)
C5A 0.043(3) 0.0263(19) 0.042(3) 0.0008(18) -0.006(2) 0.0003(18)
C6A 0.030(2) 0.0254(18) 0.040(2) -0.0056(16) -0.005(2) -0.0012(19)
N7A 0.033(2) 0.0235(16) 0.0287(17) -0.0020(13) 0.0013(14) -0.0004(14)
C1F 0.025(2) 0.0239(18) 0.036(2) -0.0027(15) 0.0003(16) -0.0021(15)
C2F 0.037(2) 0.030(2) 0.047(3) 0.0041(19) 0.001(2) 0.0021(19)
C3F 0.038(3) 0.027(2) 0.070(4) 0.007(2) 0.002(3) 0.003(2)
C4F 0.031(2) 0.028(2) 0.076(4) -0.008(3) 0.006(3) 0.0027(18)
C5F 0.041(3) 0.040(3) 0.053(3) -0.018(2) 0.006(2) 0.000(2)
C6F 0.036(3) 0.037(2) 0.039(2) -0.005(2) 0.002(2) 0.002(2)
C1T 0.033(2) 0.026(2) 0.032(2) -0.0001(16) -0.0001(17) -0.0053(17)
C2T 0.039(3) 0.0250(19) 0.033(2) -0.0058(17) -0.0018(18) -0.0054(18)
C3T 0.037(2) 0.032(2) 0.0270(19) -0.0070(17) -0.0019(17) 0.0008(19)
C4T 0.0275(19) 0.031(2) 0.0294(17) -0.0022(18) -0.0032(14) 0.0003(18)
C5T 0.0244(18) 0.031(2) 0.037(2) -0.0047(18) 0.0008(16) -0.0026(15)
C6T 0.029(2) 0.031(2) 0.0310(19) -0.0011(16) 0.0086(17) -0.0010(18)
C7T 0.047(3) 0.035(3) 0.043(3) 0.010(2) -0.004(2) -0.007(2)
C8T 0.038(3) 0.046(3) 0.039(2) 0.008(2) -0.002(2) 0.002(2)
C9T 0.061(4) 0.044(3) 0.066(4) 0.009(3) -0.012(3) 0.009(3)
C10T 0.065(4) 0.067(4) 0.038(3) 0.004(3) -0.015(3) 0.008(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru N1A 2.146(4) . ?
Ru C3T 2.174(5) . ?
Ru C5T 2.179(4) . ?
Ru C6T 2.180(5) . ?
Ru N7A 2.190(4) . ?
Ru C2T 2.196(5) . ?
Ru C1T 2.199(5) . ?
Ru C4T 2.214(4) . ?
Ru Cl1 2.4254(12) . ?
N1A C2A 1.508(6) . ?
N1A C5A 1.517(6) . ?
C2A C6A 1.510(7) . ?
C2A C3A 1.523(7) . ?
C3A C4A 1.527(8) . ?
C4A C5A 1.540(8) . ?
C6A N7A 1.493(6) . ?
N7A C1F 1.463(6) . ?
C1F C2F 1.390(7) . ?
C1F C6F 1.390(7) . ?
C2F C3F 1.389(7) . ?
C3F C4F 1.364(9) . ?
C4F C5F 1.382(9) . ?
C5F C6F 1.395(8) . ?
C1T C6T 1.407(7) . ?
C1T C2T 1.423(7) . ?
C1T C7T 1.500(7) . ?
C2T C3T 1.401(7) . ?
C3T C4T 1.430(7) . ?
C4T C5T 1.407(6) . ?
C4T C8T 1.511(7) . ?
C5T C6T 1.432(7) . ?
C8T C9T 1.523(9) . ?
C8T C10T 1.533(9) . ?
|
1101113.cif | #------------------------------------------------------------------------------
#$Date: 2018-06-14 07:30:58 +0300 (Thu, 14 Jun 2018) $
#$Revision: 208365 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/11/1101113.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101113
loop_
_publ_author_name
'Richard L. Harlow'
'John M. Novak'
_journal_name_full Unpublished
_chemical_formula_moiety Fe(NH4)(SO4)2
_chemical_formula_structural Fe(NH4)(SO4)2
_chemical_formula_sum 'Fe H4 N O8 S2'
_chemical_name_common 'Iron Ammonium Sulfate'
_space_group_crystal_system trigonal
_space_group_IT_number 148
_space_group_name_Hall '-R 3'
_space_group_name_H-M_alt 'R -3 :H'
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_cell_formula_units_Z 3
_cell_length_a 4.827522(18)
_cell_length_b 4.827522
_cell_length_c 24.40002(13)
_cell_measurement_temperature 295
_cell_volume 492.45816
_diffrn_ambient_temperature 295
_cod_depositor_comments
;
Updating space group information.
Antanas Vaitkus,
2018-06-14
Marking attached hydrogen atoms.
Antanas Vaitkus,
2018-06-14
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (13 times).
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
;
_cod_original_sg_symbol_H-M 'R -3'
_cod_original_formula_sum 'Fe1 S2 O8 N1 H4'
_cod_database_code 1101113
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 -x,-y,-z
5 y,-x+y,-z
6 x-y,x,-z
7 x+2/3,y+1/3,z+1/3
8 -y+2/3,x-y+1/3,z+1/3
9 -x+y+2/3,-x+1/3,z+1/3
10 -x+2/3,-y+1/3,-z+1/3
11 y+2/3,-x+y+1/3,-z+1/3
12 x-y+2/3,x+1/3,-z+1/3
13 x+1/3,y+2/3,z+2/3
14 -y+1/3,x-y+2/3,z+2/3
15 -x+y+1/3,-x+2/3,z+2/3
16 -x+1/3,-y+2/3,-z+2/3
17 y+1/3,-x+y+2/3,-z+2/3
18 x-y+1/3,x+2/3,-z+2/3
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
_atom_site_attached_hydrogens
FE1 0.0 0.0 0.0 1.0 Uiso 0.0095(5) 3 0
S1 0.0 0.0 0.26430(8) 1.0 Uiso 0.0101(5) 6 0
O1 0.3125(7) 0.0403(7) 0.28481(16) 1.0 Uiso 0.0143(10) 18 0
O2 0.0 0.0 0.20495(21) 1.0 Uiso 0.0136(13) 6 0
N1 0.0 0.0 0.5 1.237(22) Uiso 0.048(4) 3 4
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
FE1 O1 1.9769(34) . 101_444 n
FE1 O1 1.9769(34) . 102_544 n
FE1 O1 1.9769(34) . 103_554 n
FE1 O1 1.9769(34) . -201_555 n
FE1 O1 1.9769(34) . -202_455 n
FE1 O1 1.9769(34) . -203_445 n
S1 O1 1.5067(32) . 1_555 n
S1 O1 1.5067(32) . 2_555 n
S1 O1 1.5067(32) . 3_555 n
S1 O2 1.448(5) . 1_555 n
O1 FE1 1.9769(34) . 201_555 n
O1 S1 1.5067(32) . 1_555 n
O2 S1 1.448(5) . 1_555 n
|
1101114.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/11/1101114.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101114
loop_
_publ_author_name
'Kia, Reza'
'Mirkhani, Valiollah'
'Harkema, Sybolt'
'van Hummel, Gerrit J.'
_publ_section_title
;
Synthesis and characterization of the 1:1 adducts of copper(I) halides with
bidentate N,N'-bis(benzophenone)-1,2-diiminoethane Schiff base: Crystal
structures of [Cu(bz2en)2][CuX2] (X = Br, I) complexes
;
_journal_issue 10
_journal_name_full 'Inorganica Chimica Acta'
_journal_page_first 3369
_journal_page_last 3375
_journal_paper_doi 10.5517/ccngnf5
_journal_volume 360
_journal_year 2007
_chemical_formula_moiety 'C56 H48 Cu2 I2 N4'
_chemical_formula_sum 'C56 H48 Cu2 I2 N4'
_chemical_formula_weight 1157.92
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_cell_angle_alpha 90
_cell_angle_beta 100.82(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 12.280(2)
_cell_length_b 27.440(2)
_cell_length_c 15.130(2)
_cell_measurement_temperature 293
_cell_volume 5007.6(12)
_diffrn_ambient_temperature 293
_exptl_crystal_density_diffrn 1.536
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_database_code 1101114
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
I1 I 0.61951(9) 0.00677(4) 0.91300(7) 0.1052 1.0000 Uani . . . . . .
I2 I 0.59644(10) 0.12192(4) 1.11430(8) 0.1135 1.0000 Uani . . . . . .
Cu3 Cu 0.89279(11) 0.13097(5) 0.67847(9) 0.0388 1.0000 Uani . . . . . .
Cu4 Cu 0.53644(16) 0.04335(7) 1.04052(12) 0.0801 1.0000 Uani . . . . . .
N1 N 0.9011(7) 0.1222(3) 0.8136(5) 0.0429 1.0000 Uani . . . . . .
N2 N 0.8613(7) 0.0566(3) 0.6717(5) 0.0462 1.0000 Uani . . . . . .
N3 N 0.7921(6) 0.1716(3) 0.5821(5) 0.0404 1.0000 Uani . . . . . .
N4 N 1.0215(6) 0.1725(3) 0.6448(5) 0.0426 1.0000 Uani . . . . . .
C1 C 0.9467(8) 0.1479(3) 0.8807(6) 0.0363 1.0000 Uani . . . . . .
C2 C 0.8665(12) 0.0723(4) 0.8294(7) 0.0770 1.0000 Uani . . . . . .
C3 C 0.8884(13) 0.0391(4) 0.7661(7) 0.0815 1.0000 Uani . . . . . .
C4 C 0.8092(8) 0.0286(3) 0.6086(6) 0.0349 1.0000 Uani . . . . . .
C5 C 0.6886(8) 0.1725(3) 0.5511(6) 0.0336 1.0000 Uani . . . . . .
C6 C 0.8689(9) 0.2008(4) 0.5371(8) 0.0716 1.0000 Uani . . . . . .
C7 C 0.9690(9) 0.2120(5) 0.5850(9) 0.0913 1.0000 Uani . . . . . .
C8 C 1.1268(7) 0.1740(3) 0.6727(6) 0.0350 1.0000 Uani . . . . . .
C11 C 0.9775(8) 0.1298(3) 0.9745(5) 0.0357 1.0000 Uani . . . . . .
C12 C 1.0716(10) 0.1038(4) 1.0010(7) 0.0575 1.0000 Uani . . . . . .
C13 C 1.0974(11) 0.0869(5) 1.0880(8) 0.0763 1.0000 Uani . . . . . .
C14 C 1.0332(14) 0.0948(5) 1.1492(8) 0.0838 1.0000 Uani . . . . . .
C15 C 0.9436(13) 0.1216(5) 1.1245(8) 0.0799 1.0000 Uani . . . . . .
C16 C 0.9112(10) 0.1399(4) 1.0367(7) 0.0643 1.0000 Uani . . . . . .
C21 C 0.9722(9) 0.2006(3) 0.8645(6) 0.0405 1.0000 Uani . . . . . .
C22 C 1.0735(8) 0.2202(4) 0.8983(6) 0.0423 1.0000 Uani . . . . . .
C23 C 1.0945(11) 0.2682(4) 0.8799(8) 0.0592 1.0000 Uani . . . . . .
C24 C 1.0121(13) 0.2965(4) 0.8300(8) 0.0704 1.0000 Uani . . . . . .
C25 C 0.9105(10) 0.2784(4) 0.7998(8) 0.0564 1.0000 Uani . . . . . .
C26 C 0.8894(9) 0.2297(4) 0.8159(7) 0.0509 1.0000 Uani . . . . . .
C31 C 0.7652(8) -0.0205(3) 0.6239(6) 0.0352 1.0000 Uani . . . . . .
C32 C 0.8063(10) -0.0605(4) 0.5839(7) 0.0540 1.0000 Uani . . . . . .
C33 C 0.7671(12) -0.1067(4) 0.5973(9) 0.0759 1.0000 Uani . . . . . .
C34 C 0.6930(15) -0.1146(5) 0.6501(10) 0.0902 1.0000 Uani . . . . . .
C35 C 0.6525(11) -0.0763(6) 0.6908(9) 0.0822 1.0000 Uani . . . . . .
C36 C 0.6880(9) -0.0280(4) 0.6776(7) 0.0584 1.0000 Uani . . . . . .
C41 C 0.7980(8) 0.0439(3) 0.5142(6) 0.0407 1.0000 Uani . . . . . .
C42 C 0.8887(10) 0.0650(4) 0.4836(7) 0.0625 1.0000 Uani . . . . . .
C43 C 0.8802(12) 0.0768(4) 0.3948(8) 0.0763 1.0000 Uani . . . . . .
C44 C 0.7812(14) 0.0693(4) 0.3354(9) 0.0759 1.0000 Uani . . . . . .
C45 C 0.6932(11) 0.0480(4) 0.3624(7) 0.0623 1.0000 Uani . . . . . .
C46 C 0.7031(9) 0.0354(3) 0.4526(7) 0.0447 1.0000 Uani . . . . . .
C51 C 0.6135(7) 0.1423(3) 0.5958(6) 0.0365 1.0000 Uani . . . . . .
C52 C 0.6299(9) 0.1396(4) 0.6896(7) 0.0505 1.0000 Uani . . . . . .
C53 C 0.5615(9) 0.1117(4) 0.7309(7) 0.0543 1.0000 Uani . . . . . .
C54 C 0.4799(10) 0.0849(4) 0.6805(9) 0.0637 1.0000 Uani . . . . . .
C55 C 0.4615(9) 0.0872(4) 0.5878(9) 0.0638 1.0000 Uani . . . . . .
C56 C 0.5279(8) 0.1155(3) 0.5436(8) 0.0476 1.0000 Uani . . . . . .
C61 C 0.6368(7) 0.2021(3) 0.4728(6) 0.0372 1.0000 Uani . . . . . .
C62 C 0.6180(9) 0.1845(4) 0.3860(7) 0.0575 1.0000 Uani . . . . . .
C63 C 0.5676(11) 0.2128(5) 0.3140(8) 0.0753 1.0000 Uani . . . . . .
C64 C 0.5353(11) 0.2581(6) 0.3296(10) 0.0825 1.0000 Uani . . . . . .
C65 C 0.5587(10) 0.2786(4) 0.4156(9) 0.0680 1.0000 Uani . . . . . .
C66 C 0.6045(8) 0.2497(4) 0.4849(8) 0.0545 1.0000 Uani . . . . . .
C71 C 1.2020(7) 0.2125(4) 0.6467(6) 0.0396 1.0000 Uani . . . . . .
C72 C 1.2892(7) 0.1964(4) 0.6053(6) 0.0447 1.0000 Uani . . . . . .
C73 C 1.3575(9) 0.2303(5) 0.5779(8) 0.0720 1.0000 Uani . . . . . .
C74 C 1.3443(10) 0.2788(5) 0.5919(8) 0.0766 1.0000 Uani . . . . . .
C75 C 1.2603(11) 0.2941(4) 0.6339(8) 0.0735 1.0000 Uani . . . . . .
C76 C 1.1891(9) 0.2624(4) 0.6600(7) 0.0514 1.0000 Uani . . . . . .
C81 C 1.1808(8) 0.1358(4) 0.7331(6) 0.0390 1.0000 Uani . . . . . .
C82 C 1.2639(10) 0.1464(4) 0.8048(8) 0.0594 1.0000 Uani . . . . . .
C83 C 1.3160(11) 0.1099(7) 0.8628(8) 0.0890 1.0000 Uani . . . . . .
C84 C 1.2833(15) 0.0632(7) 0.8469(13) 0.1075 1.0000 Uani . . . . . .
C85 C 1.2032(13) 0.0523(6) 0.7752(13) 0.0930 1.0000 Uani . . . . . .
C86 C 1.1519(9) 0.0880(4) 0.7203(8) 0.0609 1.0000 Uani . . . . . .
H21 H 0.7886 0.0722 0.8252 0.0500 1.0000 Uiso R . . . . .
H22 H 0.9016 0.0621 0.8879 0.0500 1.0000 Uiso R . . . . .
H31 H 0.9664 0.0340 0.7797 0.0500 1.0000 Uiso R . . . . .
H32 H 0.8513 0.0093 0.7722 0.0500 1.0000 Uiso R . . . . .
H61 H 0.8310 0.2294 0.5130 0.0500 1.0000 Uiso R . . . . .
H62 H 0.8848 0.1812 0.4889 0.0500 1.0000 Uiso R . . . . .
H71 H 1.0171 0.2233 0.5470 0.0500 1.0000 Uiso R . . . . .
H72 H 0.9549 0.2379 0.6233 0.0500 1.0000 Uiso R . . . . .
H12 H 1.1188 0.0975 0.9591 0.0500 1.0000 Uiso R . . . . .
H13 H 1.1636 0.0683 1.1058 0.0500 1.0000 Uiso R . . . . .
H14 H 1.0526 0.0833 1.2093 0.0500 1.0000 Uiso R . . . . .
H15 H 0.8969 0.1269 1.1671 0.0500 1.0000 Uiso R . . . . .
H16 H 0.8460 0.1591 1.0205 0.0500 1.0000 Uiso R . . . . .
H87 H 1.1290 0.2005 0.9335 0.0500 1.0000 Uiso R . . . . .
H23 H 1.1659 0.2816 0.9017 0.0500 1.0000 Uiso R . . . . .
H24 H 1.0292 0.3294 0.8178 0.0500 1.0000 Uiso R . . . . .
H25 H 0.8549 0.2991 0.7674 0.0500 1.0000 Uiso R . . . . .
H26 H 0.8174 0.2169 0.7950 0.0500 1.0000 Uiso R . . . . .
H88 H 0.8584 -0.0561 0.5455 0.0500 1.0000 Uiso R . . . . .
H33 H 0.7956 -0.1342 0.5708 0.0500 1.0000 Uiso R . . . . .
H34 H 0.6679 -0.1466 0.6584 0.0500 1.0000 Uiso R . . . . .
H35 H 0.6006 -0.0823 0.7285 0.0500 1.0000 Uiso R . . . . .
H36 H 0.6571 -0.0010 0.7036 0.0500 1.0000 Uiso R . . . . .
H42 H 0.9567 0.0698 0.5244 0.0500 1.0000 Uiso R . . . . .
H43 H 0.9402 0.0920 0.3735 0.0500 1.0000 Uiso R . . . . .
H44 H 0.7737 0.0786 0.2739 0.0500 1.0000 Uiso R . . . . .
H45 H 0.6265 0.0417 0.3213 0.0500 1.0000 Uiso R . . . . .
H46 H 0.6418 0.0207 0.4725 0.0500 1.0000 Uiso R . . . . .
H52 H 0.6875 0.1582 0.7245 0.0500 1.0000 Uiso R . . . . .
H53 H 0.5712 0.1106 0.7946 0.0500 1.0000 Uiso R . . . . .
H54 H 0.4351 0.0641 0.7088 0.0500 1.0000 Uiso R . . . . .
H55 H 0.4019 0.0695 0.5539 0.0500 1.0000 Uiso R . . . . .
H56 H 0.5162 0.1166 0.4798 0.0500 1.0000 Uiso R . . . . .
H89 H 0.6384 0.1520 0.3747 0.0500 1.0000 Uiso R . . . . .
H63 H 0.5552 0.2008 0.2540 0.0500 1.0000 Uiso R . . . . .
H64 H 0.4964 0.2772 0.2816 0.0500 1.0000 Uiso R . . . . .
H65 H 0.5431 0.3118 0.4256 0.0500 1.0000 Uiso R . . . . .
H66 H 0.6161 0.2625 0.5445 0.0500 1.0000 Uiso R . . . . .
H90 H 1.3004 0.1626 0.5963 0.0500 1.0000 Uiso R . . . . .
H73 H 1.4170 0.2200 0.5501 0.0500 1.0000 Uiso R . . . . .
H74 H 1.3909 0.3018 0.5709 0.0500 1.0000 Uiso R . . . . .
H75 H 1.2548 0.3278 0.6464 0.0500 1.0000 Uiso R . . . . .
H76 H 1.1295 0.2738 0.6864 0.0500 1.0000 Uiso R . . . . .
H82 H 1.2860 0.1795 0.8141 0.0500 1.0000 Uiso R . . . . .
H83 H 1.3735 0.1176 0.9126 0.0500 1.0000 Uiso R . . . . .
H84 H 1.3167 0.0384 0.8870 0.0500 1.0000 Uiso R . . . . .
H85 H 1.1858 0.0188 0.7657 0.0500 1.0000 Uiso R . . . . .
H86 H 1.0946 0.0795 0.6714 0.0500 1.0000 Uiso R . . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
I1 0.1293(9) 0.1069(8) 0.1088(8) 0.0362(6) 0.0980(7) 0.0197(7)
I2 0.1300(10) 0.0883(8) 0.1131(9) -0.0006(6) -0.0004(7) 0.0323(7)
Cu3 0.0461(9) 0.0364(8) 0.0368(7) 0.0100(6) 0.0148(7) -0.0118(7)
Cu4 0.0907(15) 0.0800(14) 0.0760(13) 0.0272(10) 0.0321(11) 0.0288(11)
N1 0.068(6) 0.029(5) 0.035(4) 0.007(3) 0.019(4) -0.018(4)
N2 0.078(7) 0.029(5) 0.031(4) 0.000(3) 0.010(4) -0.010(4)
N3 0.033(5) 0.040(5) 0.051(5) 0.026(4) 0.016(4) -0.004(4)
N4 0.021(5) 0.063(6) 0.044(5) 0.030(4) 0.004(4) -0.006(4)
C1 0.053(6) 0.035(6) 0.025(5) 0.007(4) 0.018(5) -0.007(5)
C2 0.150(13) 0.042(7) 0.044(6) 0.005(5) 0.031(7) -0.048(8)
C3 0.167(14) 0.034(7) 0.039(7) 0.013(5) 0.007(8) -0.020(8)
C4 0.046(6) 0.023(5) 0.042(6) 0.000(4) 0.024(5) 0.005(5)
C5 0.034(6) 0.026(5) 0.046(6) 0.005(4) 0.019(5) 0.006(4)
C6 0.048(8) 0.075(9) 0.096(9) 0.063(7) 0.025(7) -0.004(6)
C7 0.035(8) 0.143(13) 0.092(10) 0.083(9) 0.003(7) -0.022(8)
C8 0.028(6) 0.045(6) 0.036(5) 0.006(4) 0.016(5) -0.005(5)
C11 0.050(6) 0.029(5) 0.031(5) -0.001(4) 0.015(4) -0.007(5)
C12 0.075(9) 0.049(7) 0.053(7) 0.010(5) 0.023(6) 0.006(6)
C13 0.078(10) 0.079(10) 0.063(8) 0.017(7) -0.010(7) 0.013(8)
C14 0.152(15) 0.057(9) 0.050(7) 0.008(6) 0.038(9) 0.016(9)
C15 0.131(13) 0.069(9) 0.053(7) -0.006(7) 0.054(8) 0.009(9)
C16 0.088(9) 0.064(8) 0.049(6) 0.010(6) 0.035(6) 0.017(7)
C21 0.062(7) 0.035(6) 0.030(5) -0.012(4) 0.022(5) -0.006(5)
C22 0.046(7) 0.044(7) 0.038(5) -0.015(4) 0.013(5) -0.014(5)
C23 0.082(9) 0.042(7) 0.061(7) -0.018(6) 0.034(7) -0.036(7)
C24 0.120(12) 0.023(7) 0.078(9) 0.003(6) 0.045(9) -0.015(8)
C25 0.073(9) 0.024(6) 0.077(8) 0.004(5) 0.024(7) 0.000(6)
C26 0.047(7) 0.052(7) 0.053(7) 0.001(5) 0.006(6) -0.014(6)
C31 0.041(6) 0.027(5) 0.036(5) -0.003(4) 0.002(5) -0.004(4)
C32 0.076(8) 0.037(7) 0.046(6) -0.005(5) 0.005(6) 0.014(6)
C33 0.107(12) 0.034(8) 0.074(9) 0.001(6) -0.017(9) 0.013(7)
C34 0.134(15) 0.034(8) 0.085(11) 0.020(7) -0.027(10) -0.022(9)
C35 0.064(9) 0.093(12) 0.086(10) 0.034(9) 0.006(8) -0.030(8)
C36 0.064(8) 0.047(7) 0.071(8) 0.008(6) 0.031(7) 0.002(6)
C41 0.048(7) 0.031(6) 0.048(6) -0.007(4) 0.021(5) 0.003(5)
C42 0.061(8) 0.075(8) 0.056(7) 0.005(6) 0.023(6) -0.022(6)
C43 0.099(11) 0.085(10) 0.057(8) 0.000(7) 0.047(8) -0.034(8)
C44 0.135(13) 0.049(8) 0.053(8) 0.006(6) 0.042(9) 0.003(8)
C45 0.082(9) 0.058(8) 0.040(6) 0.008(5) -0.006(6) 0.006(7)
C46 0.044(7) 0.039(6) 0.049(6) 0.008(5) 0.005(5) 0.006(5)
C51 0.031(6) 0.031(6) 0.052(6) 0.004(4) 0.020(5) 0.000(4)
C52 0.052(7) 0.055(7) 0.048(6) 0.000(5) 0.019(5) -0.014(6)
C53 0.056(7) 0.062(8) 0.052(7) 0.013(5) 0.029(6) -0.005(6)
C54 0.050(8) 0.047(8) 0.103(10) 0.019(7) 0.038(8) 0.000(6)
C55 0.037(7) 0.050(7) 0.106(10) 0.007(7) 0.016(7) -0.021(6)
C56 0.035(6) 0.040(6) 0.068(7) 0.004(5) 0.009(6) -0.009(5)
C61 0.033(6) 0.037(6) 0.045(6) 0.013(4) 0.017(5) 0.005(5)
C62 0.069(8) 0.051(7) 0.056(7) -0.003(6) 0.020(6) 0.012(6)
C63 0.092(10) 0.091(11) 0.039(7) 0.005(7) 0.001(7) 0.012(9)
C64 0.063(9) 0.111(13) 0.071(10) 0.051(9) 0.005(8) 0.003(9)
C65 0.072(9) 0.054(8) 0.083(10) 0.029(7) 0.027(8) 0.028(7)
C66 0.042(7) 0.058(8) 0.069(8) 0.005(6) 0.025(6) 0.001(6)
C71 0.028(6) 0.052(7) 0.042(5) 0.007(5) 0.013(5) 0.005(5)
C72 0.030(6) 0.053(7) 0.056(6) 0.000(5) 0.019(5) -0.003(5)
C73 0.036(7) 0.091(11) 0.094(10) 0.025(8) 0.027(7) -0.006(7)
C74 0.062(9) 0.078(10) 0.090(10) 0.030(8) 0.015(8) -0.040(8)
C75 0.100(11) 0.038(7) 0.083(9) 0.001(6) 0.020(8) -0.015(7)
C76 0.052(7) 0.043(7) 0.064(7) 0.006(5) 0.025(6) 0.008(6)
C81 0.032(6) 0.047(7) 0.041(5) 0.005(5) 0.013(5) 0.001(5)
C82 0.059(8) 0.058(8) 0.065(8) 0.009(6) 0.023(7) -0.002(6)
C83 0.066(9) 0.156(15) 0.048(7) 0.041(9) 0.016(7) 0.040(10)
C84 0.096(13) 0.093(13) 0.157(17) 0.090(13) 0.084(13) 0.063(12)
C85 0.071(11) 0.061(10) 0.160(17) 0.039(11) 0.056(11) 0.027(9)
C86 0.051(7) 0.048(8) 0.089(9) 0.004(7) 0.025(7) 0.001(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
I1 . Cu4 2_657 2.561(2) yes
I1 . Cu4 . 2.551(2) yes
I2 . Cu4 . 2.476(2) yes
Cu3 . N1 . 2.043(7) yes
Cu3 . N2 . 2.077(7) yes
Cu3 . N3 . 2.054(8) yes
Cu3 . N4 . 2.088(7) yes
Cu3 . C2 . 2.861(9) yes
Cu3 . C3 . 2.853(10) yes
Cu3 . C6 . 2.845(10) yes
Cu4 . Cu4 2_657 2.749(4) yes
N1 . C1 . 1.275(11) yes
N1 . C2 . 1.466(11) yes
N2 . C3 . 1.483(11) yes
N2 . C4 . 1.296(11) yes
N3 . C5 . 1.270(11) yes
N3 . C6 . 1.496(10) yes
N4 . C7 . 1.479(12) yes
N4 . C8 . 1.283(11) yes
C1 . C11 . 1.484(11) yes
C1 . C21 . 1.510(12) yes
C2 . C3 . 1.385(14) yes
C2 . H21 . 0.947 no
C2 . H22 . 0.951 no
C3 . H31 . 0.951 no
C3 . H32 . 0.949 no
C4 . C31 . 1.486(12) yes
C4 . C41 . 1.471(12) yes
C5 . C51 . 1.494(11) yes
C5 . C61 . 1.477(12) yes
C6 . C7 . 1.340(14) yes
C6 . H61 . 0.950 no
C6 . H62 . 0.955 no
C7 . H71 . 0.950 no
C7 . H72 . 0.953 no
C8 . C71 . 1.503(12) yes
C8 . C81 . 1.466(12) yes
C11 . C12 . 1.354(13) yes
C11 . C16 . 1.383(12) yes
C12 . C13 . 1.375(14) yes
C12 . H12 . 0.952 no
C13 . C14 . 1.342(16) yes
C13 . H13 . 0.955 no
C14 . C15 . 1.317(17) yes
C14 . H14 . 0.950 no
C15 . C16 . 1.406(15) yes
C15 . H15 . 0.951 no
C16 . H16 . 0.951 no
C21 . C22 . 1.364(13) yes
C21 . C26 . 1.390(13) yes
C22 . C23 . 1.379(13) yes
C22 . H87 . 0.951 no
C23 . C24 . 1.383(16) yes
C23 . H23 . 0.951 no
C24 . C25 . 1.341(16) yes
C24 . H24 . 0.953 no
C25 . C26 . 1.391(13) yes
C25 . H25 . 0.950 no
C26 . H26 . 0.949 no
C31 . C32 . 1.393(12) yes
C31 . C36 . 1.374(12) yes
C32 . C33 . 1.386(16) yes
C32 . H88 . 0.949 no
C33 . C34 . 1.337(19) yes
C33 . H33 . 0.951 no
C34 . C35 . 1.358(18) yes
C34 . H34 . 0.947 no
C35 . C36 . 1.422(15) yes
C35 . H35 . 0.946 no
C36 . H36 . 0.951 no
C41 . C42 . 1.409(13) yes
C41 . C46 . 1.369(13) yes
C42 . C43 . 1.366(15) yes
C42 . H42 . 0.950 no
C43 . C44 . 1.385(17) yes
C43 . H43 . 0.954 no
C44 . C45 . 1.358(16) yes
C44 . H44 . 0.952 no
C45 . C46 . 1.390(13) yes
C45 . H45 . 0.947 no
C46 . H46 . 0.951 no
C51 . C52 . 1.397(13) yes
C51 . C56 . 1.398(13) yes
C52 . C53 . 1.372(12) yes
C52 . H52 . 0.948 no
C53 . C54 . 1.356(15) yes
C53 . H53 . 0.949 no
C54 . C55 . 1.380(16) yes
C54 . H54 . 0.949 no
C55 . C56 . 1.386(13) yes
C55 . H55 . 0.945 no
C56 . H56 . 0.949 no
C61 . C62 . 1.377(13) yes
C61 . C66 . 1.388(13) yes
C62 . C63 . 1.386(15) yes
C62 . H89 . 0.950 no
C63 . C64 . 1.339(17) yes
C63 . H63 . 0.951 no
C64 . C65 . 1.397(17) yes
C64 . H64 . 0.949 no
C65 . C66 . 1.350(14) yes
C65 . H65 . 0.949 no
C66 . H66 . 0.953 no
C71 . C72 . 1.410(11) yes
C71 . C76 . 1.397(13) yes
C72 . C73 . 1.368(14) yes
C72 . H90 . 0.951 no
C73 . C74 . 1.363(16) yes
C73 . H73 . 0.952 no
C74 . C75 . 1.374(16) yes
C74 . H74 . 0.946 no
C75 . C76 . 1.344(14) yes
C75 . H75 . 0.949 no
C76 . H76 . 0.950 no
C81 . C82 . 1.374(14) yes
C81 . C86 . 1.364(13) yes
C82 . C83 . 1.404(16) yes
C82 . H82 . 0.951 no
C83 . C84 . 1.35(2) yes
C83 . H83 . 0.955 no
C84 . C85 . 1.35(2) yes
C84 . H84 . 0.952 no
C85 . C86 . 1.361(17) yes
C85 . H85 . 0.949 no
C86 . H86 . 0.949 no
|
1101115.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/11/1101115.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101115
loop_
_publ_author_name
'Juan M. Salas'
'M. Angustias Romero'
'Abderrahman Rahmani'
'Miguel Quir\'os'
_publ_section_title
;
Dimeric complexes generated by the reaction of
5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidine and
silver sulphate: X-ray evidence of the coexistence of
two different dimers in the same crystal
;
_journal_name_full 'Anales de Quimica, International Edition'
_journal_page_first 249
_journal_page_last 254
_journal_volume 92
_journal_year 1996
_chemical_formula_sum 'C7 H13 Ag N4 O6 S'
_chemical_formula_weight 389.14
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 115.05(2)
_cell_angle_beta 101.83(3)
_cell_angle_gamma 91.75(2)
_cell_formula_units_Z 2
_cell_length_a 8.128(3)
_cell_length_b 8.824(3)
_cell_length_c 9.993(3)
_cell_measurement_temperature 293
_cell_volume 630.0(4)
_diffrn_ambient_temperature 293
_exptl_crystal_density_diffrn 2.05
_exptl_crystal_density_meas 2.05
_refine_ls_R_factor_obs 0.045
_refine_ls_wR_factor_obs 0.047
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
;
_cod_original_formula_sum 'C7 H13 Ag N4 O6 S '
_cod_database_code 1101115
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ag 0.0441(2) 0.0227(2) 0.0347(2) 0.0080(1) -0.0019(1) 0.0108(1)
S 0.0322(6) 0.0345(5) 0.0300(5) 0.0014(4) 0.0026(4) 0.0133(4)
O1S 0.038(2) 0.086(3) 0.071(3) -0.012(2) 0.014(2) 0.030(2)
O2S 0.066(3) 0.055(2) 0.062(2) 0.006(2) 0.020(2) 0.039(2)
O3S 0.063(3) 0.077(3) 0.042(2) 0.017(2) -0.007(2) 0.024(2)
O4S 0.107(4) 0.050(2) 0.059(3) 0.031(3) 0.007(3) 0.000(2)
N1 0.034(2) 0.029(2) 0.027(2) 0.004(1) 0.004(2) 0.008(1)
C2 0.039(2) 0.029(2) 0.027(2) 0.005(2) 0.001(2) 0.010(2)
N3 0.029(2) 0.024(2) 0.029(2) 0.005(1) 0.001(1) 0.012(1)
C3A 0.021(2) 0.020(2) 0.028(2) 0.004(1) 0.007(2) 0.011(1)
N4 0.025(2) 0.023(2) 0.027(2) 0.003(1) 0.004(1) 0.012(1)
C5 0.027(2) 0.027(2) 0.031(2) 0.005(2) 0.006(2) 0.016(2)
C51 0.036(3) 0.037(2) 0.031(2) 0.004(2) -0.003(2) 0.012(2)
C6 0.028(2) 0.029(2) 0.034(2) 0.009(2) 0.006(2) 0.018(2)
C7 0.030(2) 0.025(2) 0.038(2) 0.009(2) 0.013(2) 0.018(2)
C71 0.042(3) 0.026(2) 0.049(3) 0.014(2) 0.012(2) 0.015(2)
N8 0.025(2) 0.021(1) 0.029(2) 0.005(1) 0.008(1) 0.010(1)
O1W 0.060(2) 0.051(2) 0.040(2) 0.016(2) 0.014(2) 0.015(2)
O2W 0.061(3) 0.061(2) 0.064(2) 0.018(2) 0.025(2) 0.029(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
Ag 0.11546(5) 0.05913(4) 0.15454(4) 0.0362(1) Uani
S 0.5866(1) 0.2273(1) 0.2589(1) 0.0334(4) Uani
O1S 0.4174(5) 0.2263(6) 0.2846(5) 0.067(2) Uani
O2S 0.6161(5) 0.3617(5) 0.2118(4) 0.056(2) Uani
O3S 0.7142(5) 0.2536(6) 0.3934(4) 0.064(2) Uani
O4S 0.6048(7) 0.0641(5) 0.1339(5) 0.082(2) Uani
N1 -0.0197(5) 0.5673(4) 0.2697(4) 0.032(1) Uani
C2 0.0578(6) 0.4474(5) 0.2902(5) 0.034(2) Uani
H2 0.1349(6) 0.4685(5) 0.3848(5) 0.078(8) Uiso
N3 0.0223(4) 0.2914(4) 0.1692(4) 0.028(1) Uani
C3A -0.0865(5) 0.3161(5) 0.0638(4) 0.023(1) Uani
N4 -0.1637(4) 0.2033(4) -0.0794(4) 0.025(1) Uani
C5 -0.2702(5) 0.2620(5) -0.1626(5) 0.028(2) Uani
C51 -0.3502(6) 0.1419(6) -0.3242(5) 0.038(2) Uani
H511 -0.4425(6) 0.1849(6) -0.3679(5) 0.078(8) Uiso
H512 -0.3865(6) 0.0290(6) -0.3422(5) 0.078(8) Uiso
H513 -0.2572(6) 0.1414(6) -0.3702(5) 0.078(8) Uiso
C6 -0.3033(5) 0.4308(5) -0.1015(5) 0.029(2) Uani
H6 -0.3817(5) 0.4671(5) -0.1643(5) 0.078(8) Uiso
C7 -0.2276(5) 0.5439(5) 0.0436(5) 0.029(2) Uani
C71 -0.2544(6) 0.7223(5) 0.1202(6) 0.039(2) Uani
H711 -0.3299(6) 0.7563(5) 0.0536(6) 0.078(8) Uiso
H712 -0.1493(6) 0.7966(5) 0.1631(6) 0.078(8) Uiso
H713 -0.3052(6) 0.7273(5) 0.2004(6) 0.078(8) Uiso
N8 -0.1138(4) 0.4811(4) 0.1223(4) 0.025(1) Uani
O1W 0.0100(5) 0.0968(5) 0.4159(4) 0.052(2) Uani
O2W 0.3094(5) 0.3221(5) 0.5499(5) 0.059(2) Uani
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag Ag 2.988(1) 2555 yes
Ag N4 2.187(3) 2555 yes
Ag O1S 2.595(4) . yes
S O1S 1.450(4) . yes
S O2S 1.479(5) . yes
S O3S 1.444(4) . yes
S O4S 1.491(4) . yes
N1 C2 1.315(7) . no
C2 H2 0.96000 . no
Ag N3 2.164(4) . yes
C2 N3 1.365(4) . no
C2 C3A 2.108(5) . no
N3 C3A 1.328(6) . no
C3A N4 1.350(4) . no
N4 C5 1.344(6) . no
C5 C51 1.494(5) . no
C51 H511 0.96000 . no
C51 H512 0.96000 . no
C51 H513 0.96000 . no
C5 C6 1.408(6) . no
C6 H6 0.96000 . no
C6 C7 1.360(5) . no
C7 C71 1.476(6) . no
C71 H711 0.96000 . no
C71 H712 0.96000 . no
C71 H713 0.96000 . no
N1 N8 1.373(4) . no
C3A N8 1.365(5) . no
C7 N8 1.373(6) . no
Ag O1W 2.805(4) . yes
|
1101116.cif | #------------------------------------------------------------------------------
#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/11/1101116.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101116
loop_
_publ_author_name
'Body, M.'
'Silly, G.'
'Legein, C.'
'Buzar\'e, J.-Y.'
'Calvayrac, F.'
'Blaha, P.'
_publ_section_title
;
Structural investigations of \b-CaAlF5 by coupling powder XRD, NMR, EPR
and spectroscopic parameter calculations
;
_journal_issue 12
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 3655
_journal_page_last 3643
_journal_paper_doi 10.1016/j.jssc.2005.09.021
_journal_volume 178
_journal_year 2005
_chemical_compound_source Synthetic
_chemical_formula_structural CaAlF5
_chemical_formula_sum 'Al Ca F5'
_chemical_formula_weight 162.051
_chemical_name_common 'Calcium Pentafluoroaluminate'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_cell_angle_alpha 90.000
_cell_angle_beta 109.911(1)
_cell_angle_gamma 90.000
_cell_formula_units_Z 4
_cell_length_a 5.3361(1)
_cell_length_b 9.8298(2)
_cell_length_c 7.3271(1)
_cell_volume 361.4(1)
_database_code_amcsd 0018520
_exptl_crystal_density_diffrn 2.979
_cod_original_sg_symbol_Hall -P_2ybc
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_original_formula_sum 'Ca Al F5'
_cod_database_code 1101116
_amcsd_formula_title CaAlF5
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, 0.500+y, 0.500-z'
3 '-x, -y, -z'
4 'x, 0.500-y, 0.500+z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_Wyckoff_symbol
_atom_site_U_iso_or_equiv
Ca1 Ca 0.4717(4) 0.4818(2) 0.2460(4) 1.000 4e 2.9(1)
Al1 Al 0.0985(5) 0.2502(4) -0.1001(6) 1.000 4e 2.1(1)
F1 F 0.1081(8) 0.6104(5) 0.1751(8) 1.000 4e 3.4(1)
F2 F 0.8468(9) 0.3632(4) 0.3541(8) 1.000 4e 2.3(1)
F3 F 0.6273(8) 0.6277(4) 0.0603(8) 1.000 4e 3.7(2)
F4 F 0.1473(6) 0.2812(4) 0.1574(9) 1.000 4e 2.7(1)
F5 F 0.3368(8) 0.1207(4) 0.9849(9) 1.000 4e 3.0(1)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0018520
|
1101117.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/11/1101117.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101117
loop_
_publ_author_name
'Francisco Hueso-Ure\~na'
'Sonia B. Jim\'enez-Pulido'
'Miguel N. Moreno-Carretero'
'Miguel Quir\'os'
'Juan M. Salas'
_publ_section_title
;
Synthesis and structural studies on metal nitrate complexes with
1,3-dimethyllumazine and 1,3,6,7-tetramethyllumazine: crystal
structure of two new cobalt(II) and copper(II)
three-dimensionally hydrogen-bonded complexes and a cadmium(II)
complex with unusual geometry
;
_journal_name_full 'Inorganica Chimica Acta'
_journal_page_first 103
_journal_page_last 110
_journal_paper_doi 10.1016/S0020-1693(97)06134-3
_journal_volume 277
_journal_year 1998
_chemical_formula_sum 'C20 H24 Cd N10 O10'
_chemical_formula_weight 676.89
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_cell_angle_alpha 90.00
_cell_angle_beta 106.894(3)
_cell_angle_gamma 90.00
_cell_formula_units_Z 2
_cell_length_a 8.5689(4)
_cell_length_b 18.5279(9)
_cell_length_c 8.6209(3)
_cell_measurement_temperature 293(2)
_cell_volume 1309.62(10)
_diffrn_ambient_temperature 293(2)
_exptl_crystal_density_diffrn 1.717
_refine_ls_R_factor_obs 0.0299
_refine_ls_wR_factor_obs 0.0795
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
;
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_database_code 1101117
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cd 0.0370(4) 0.0353(5) 0.0281(4) 0.0054(2) 0.0050(3) 0.0046(2)
N1 0.043(3) 0.037(2) 0.033(2) 0.010(2) 0.005(2) 0.006(2)
C1 0.063(4) 0.060(3) 0.073(4) 0.031(3) 0.008(3) 0.008(3)
C1A 0.042(3) 0.035(3) 0.022(2) 0.001(2) 0.006(2) 0.003(2)
C2 0.058(3) 0.032(3) 0.024(2) 0.003(2) 0.011(2) 0.003(2)
O2 0.069(2) 0.039(2) 0.043(2) 0.010(2) 0.015(2) -0.003(2)
N3 0.041(2) 0.034(2) 0.033(2) 0.001(2) 0.010(2) -0.004(2)
C3 0.045(3) 0.056(3) 0.068(4) 0.015(3) 0.005(3) -0.007(3)
C4 0.046(3) 0.032(3) 0.024(2) -0.006(2) 0.014(2) -0.002(2)
O4 0.036(2) 0.040(2) 0.039(2) 0.012(2) 0.002(2) 0.0048(15)
C4A 0.040(3) 0.030(3) 0.020(2) -0.001(2) 0.008(2) 0.002(2)
N5 0.039(2) 0.032(2) 0.026(2) -0.001(2) 0.008(2) 0.001(2)
C6 0.040(3) 0.040(3) 0.023(3) 0.001(2) 0.004(2) -0.001(3)
C61 0.049(3) 0.050(3) 0.053(3) 0.008(3) 0.009(3) -0.007(2)
C7 0.039(3) 0.044(3) 0.026(2) -0.006(2) 0.008(2) -0.003(2)
C71 0.044(3) 0.064(4) 0.048(3) 0.004(3) 0.010(2) 0.000(3)
N8 0.037(2) 0.048(3) 0.031(2) 0.001(2) 0.004(2) 0.004(2)
N1N 0.073(4) 0.047(3) 0.048(3) 0.005(2) 0.017(3) 0.005(3)
O1N 0.096(3) 0.075(3) 0.050(2) -0.014(2) 0.021(2) -0.028(2)
O2N 0.075(3) 0.085(3) 0.087(3) 0.017(2) 0.004(3) 0.022(2)
O3N 0.166(5) 0.087(3) 0.079(3) -0.040(3) 0.069(3) 0.003(3)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Cd Cd 0.5000 0.5000 0.5000 0.0344(4) Uani 1 d S .
N1 N 0.7947(4) 0.2919(2) 0.9424(4) 0.0388(9) Uani 1 d . .
C1 C 0.9223(7) 0.2493(3) 1.0544(7) 0.068(2) Uani 1 d . .
H11 H 0.9305(28) 0.2630(12) 1.1638(7) 0.081 Uiso 1 calc R .
H12 H 1.0247(9) 0.2579(14) 1.0332(27) 0.081 Uiso 1 calc R .
H13 H 0.8956(20) 0.1989(3) 1.0397(27) 0.081 Uiso 1 calc R .
C1A C 0.8286(5) 0.3546(2) 0.8757(5) 0.0337(11) Uani 1 d . .
C2 C 0.6381(6) 0.2687(3) 0.9206(5) 0.0385(11) Uani 1 d . .
O2 O 0.6061(4) 0.2167(2) 0.9910(4) 0.0508(9) Uani 1 d . .
N3 N 0.5150(4) 0.3076(2) 0.8102(4) 0.0362(9) Uani 1 d . .
C3 C 0.3495(6) 0.2783(3) 0.7777(7) 0.0591(14) Uani 1 d . .
H31 H 0.3053(15) 0.2917(14) 0.8640(19) 0.071 Uiso 1 calc R .
H32 H 0.3531(7) 0.2267(3) 0.7708(36) 0.071 Uiso 1 calc R .
H33 H 0.2817(11) 0.2974(13) 0.6771(19) 0.071 Uiso 1 calc R .
C4 C 0.5372(6) 0.3691(2) 0.7309(5) 0.0329(11) Uani 1 d . .
O4 O 0.4239(4) 0.4010(2) 0.6356(4) 0.0404(8) Uani 1 d . .
C4A C 0.7042(5) 0.3941(2) 0.7719(5) 0.0301(11) Uani 1 d . .
N5 N 0.7349(4) 0.4557(2) 0.7053(4) 0.0328(9) Uani 1 d . .
C6 C 0.8867(6) 0.4793(3) 0.7408(5) 0.0357(12) Uani 1 d . .
C61 C 0.9165(6) 0.5494(3) 0.6669(6) 0.0517(13) Uani 1 d . .
H611 H 1.0073(22) 0.5442(5) 0.6238(30) 0.062 Uiso 1 calc R .
H612 H 0.9402(34) 0.5864(4) 0.7485(10) 0.062 Uiso 1 calc R .
H613 H 0.8211(14) 0.5626(8) 0.5814(24) 0.062 Uiso 1 calc R .
C7 C 1.0118(5) 0.4383(2) 0.8451(5) 0.0369(11) Uani 1 d . .
C71 C 1.1847(6) 0.4623(3) 0.8877(6) 0.0526(13) Uani 1 d . .
H711 H 1.1903(7) 0.5133(4) 0.9076(35) 0.063 Uiso 1 calc R .
H712 H 1.2284(12) 0.4516(14) 0.7996(15) 0.063 Uiso 1 calc R .
H713 H 1.2470(9) 0.4374(12) 0.9833(20) 0.063 Uiso 1 calc R .
N8 N 0.9836(4) 0.3767(2) 0.9120(4) 0.0397(10) Uani 1 d . .
N1N N 0.4145(7) 0.5959(2) 0.7388(6) 0.0561(12) Uani 1 d . .
O1N O 0.3153(5) 0.5603(2) 0.6324(5) 0.0737(11) Uani 1 d . .
O2N O 0.5585(6) 0.5901(3) 0.7380(5) 0.0864(13) Uani 1 d . .
O3N O 0.3734(7) 0.6332(3) 0.8349(5) 0.103(2) Uani 1 d . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd O4 2.366(3) . ?
Cd O4 2.366(3) 3_666 ?
Cd N5 2.406(3) . ?
Cd N5 2.406(3) 3_666 ?
Cd O1N 2.471(4) . ?
Cd O1N 2.471(4) 3_666 ?
Cd O2N 2.579(5) 3_666 ?
Cd O2N 2.579(5) . ?
N1 C1A 1.365(5) . ?
N1 C2 1.369(6) . ?
N1 C1 1.462(6) . ?
C1A N8 1.337(6) . ?
C1A C4A 1.385(6) . ?
C2 O2 1.213(5) . ?
C2 N3 1.397(6) . ?
N3 C4 1.371(6) . ?
N3 C3 1.467(6) . ?
C4 O4 1.225(5) . ?
C4 C4A 1.447(6) . ?
C4A N5 1.337(5) . ?
N5 C6 1.322(6) . ?
C6 C7 1.406(7) . ?
C6 C61 1.501(7) . ?
C7 N8 1.332(6) . ?
C7 C71 1.487(7) . ?
N1N O3N 1.207(6) . ?
N1N O2N 1.241(6) . ?
N1N O1N 1.243(6) . ?
|
1101118.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/11/1101118.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101118
loop_
_publ_author_name
'Nuria A. Ill\'an-Cabeza'
'Rosario A. Vilaplana'
'Ysmael \'Alvarez'
'Khalid Akdi'
'Sanae Kamah'
'Francisco Hueso-Ure\~na'
'Miguel Quir\'os'
'Francisco Gonz\'alez-V\'ilchez'
'Miguel N. Moreno-Carretero'
_publ_section_title
;
Synthesis, structure and biological activity of a new and
efficient Cd(II)-uracil derivative complex system
for cleavage of DNA
;
_journal_issue 8
_journal_name_full
'JBIC Journal of Biological Inorganic Chemistry'
_journal_page_first 924
_journal_page_last 934
_journal_paper_doi 10.1007/s00775-005-0045-x
_journal_volume 10
_journal_year 2005
_chemical_formula_sum 'C42 H55 Cd Cl2 N18 O18.5'
_chemical_formula_weight 1291.34
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-P 2yn'
_symmetry_space_group_name_H-M 'P 1 21/n 1'
_cell_angle_alpha 90.00
_cell_angle_beta 97.126(5)
_cell_angle_gamma 90.00
_cell_formula_units_Z 4
_cell_length_a 14.4479(9)
_cell_length_b 22.195(2)
_cell_length_c 17.1200(11)
_cell_measurement_temperature 293(2)
_cell_volume 5447.5(7)
_diffrn_ambient_temperature 293(2)
_exptl_crystal_density_diffrn 1.575
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_original_formula_sum 'C42 H55 Cd Cl2 N18 O18.50'
_cod_database_code 1101118
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd Cd 0.21266(3) 0.407415(19) 0.17710(2) 0.03349(17) Uani 1 1 d . . .
N1A N 0.2910(3) 0.3997(2) 0.3047(3) 0.0349(11) Uani 1 1 d . . .
C2A C 0.3821(4) 0.4127(3) 0.3167(3) 0.0359(14) Uani 1 1 d . . .
C21A C 0.4287(4) 0.4204(3) 0.2444(3) 0.0382(14) Uani 1 1 d . . .
C22A C 0.5250(4) 0.4450(3) 0.2536(4) 0.0533(18) Uani 1 1 d . . .
H21A H 0.5677 0.4137 0.2730 0.064 Uiso 1 1 d R . .
H22A H 0.5300 0.4779 0.2903 0.064 Uiso 1 1 d R . .
H23A H 0.5400 0.4588 0.2036 0.064 Uiso 1 1 d R . .
C3A C 0.4293(5) 0.4171(4) 0.3920(4) 0.0565(19) Uani 1 1 d . . .
H3A H 0.4928 0.4258 0.3996 0.068 Uiso 1 1 d R . .
C4A C 0.3795(5) 0.4080(4) 0.4561(4) 0.061(2) Uani 1 1 d . . .
H4A H 0.4093 0.4119 0.5072 0.073 Uiso 1 1 d R . .
C5A C 0.2881(5) 0.3944(4) 0.4432(4) 0.0567(19) Uani 1 1 d . . .
H5A H 0.2545 0.3876 0.4853 0.068 Uiso 1 1 d R . .
C6A C 0.2448(4) 0.3897(3) 0.3663(3) 0.0414(15) Uani 1 1 d . . .
C61A C 0.1448(4) 0.3726(3) 0.3473(4) 0.0425(15) Uani 1 1 d . . .
C62A C 0.0939(5) 0.3549(4) 0.4147(4) 0.069(2) Uani 1 1 d . . .
H61A H 0.0856 0.3894 0.4469 0.082 Uiso 1 1 d R . .
H62A H 0.1292 0.3248 0.4457 0.082 Uiso 1 1 d R . .
H63A H 0.0340 0.3388 0.3945 0.082 Uiso 1 1 d R . .
N1B N 0.5204(4) 0.3838(3) 0.0140(3) 0.0508(14) Uani 1 1 d . . .
C1B C 0.6036(5) 0.3505(4) -0.0062(5) 0.081(3) Uani 1 1 d . . .
H11B H 0.6072 0.3544 -0.0616 0.097 Uiso 1 1 d R . .
H12B H 0.5978 0.3087 0.0069 0.097 Uiso 1 1 d R . .
H13B H 0.6591 0.3667 0.0229 0.097 Uiso 1 1 d R . .
C2B C 0.4736(4) 0.4194(3) -0.0440(4) 0.0486(17) Uani 1 1 d . . .
O2B O 0.5022(3) 0.4262(3) -0.1077(3) 0.0669(15) Uani 1 1 d . . .
N3B N 0.3934(3) 0.4460(2) -0.0270(3) 0.0430(13) Uani 1 1 d . . .
C3B C 0.3374(5) 0.4791(4) -0.0907(4) 0.0582(19) Uani 1 1 d . . .
H31B H 0.3582 0.4687 -0.1400 0.070 Uiso 1 1 d R . .
H32B H 0.3445 0.5217 -0.0821 0.070 Uiso 1 1 d R . .
H33B H 0.2729 0.4684 -0.0917 0.070 Uiso 1 1 d R . .
C4B C 0.3610(4) 0.4432(3) 0.0464(3) 0.0372(14) Uani 1 1 d . . .
O4B O 0.2873(3) 0.4695(2) 0.0571(2) 0.0471(11) Uani 1 1 d . . .
C5B C 0.4163(4) 0.4102(3) 0.1047(3) 0.0370(14) Uani 1 1 d . . .
N5B N 0.3794(3) 0.4067(2) 0.1780(3) 0.0359(11) Uani 1 1 d . . .
C6B C 0.4913(4) 0.3781(3) 0.0875(4) 0.0439(16) Uani 1 1 d . . .
N6B N 0.5390(4) 0.3393(3) 0.1383(3) 0.0652(18) Uani 1 1 d . . .
H61B H 0.5223 0.3337 0.1843 0.078 Uiso 1 1 d R . .
H62B H 0.5861 0.3200 0.1246 0.078 Uiso 1 1 d R . .
N1C N -0.1482(3) 0.3780(3) 0.2416(4) 0.0547(15) Uani 1 1 d . . .
C1C C -0.2264(5) 0.4123(5) 0.2656(7) 0.099(3) Uani 1 1 d . . .
H11C H -0.2201 0.4164 0.3219 0.119 Uiso 1 1 d R . .
H12C H -0.2830 0.3910 0.2480 0.119 Uiso 1 1 d R . .
H13C H -0.2284 0.4516 0.2419 0.119 Uiso 1 1 d R . .
C2C C -0.1700(5) 0.3299(3) 0.1913(4) 0.0535(18) Uani 1 1 d . . .
O2C O -0.2509(3) 0.3188(3) 0.1654(3) 0.0744(16) Uani 1 1 d . . .
N3C N -0.0972(3) 0.2965(2) 0.1725(3) 0.0461(13) Uani 1 1 d . . .
C3C C -0.1199(5) 0.2455(3) 0.1187(5) 0.071(2) Uani 1 1 d . . .
H31C H -0.1493 0.2146 0.1462 0.085 Uiso 1 1 d R . .
H32C H -0.0643 0.2297 0.1010 0.085 Uiso 1 1 d R . .
H33C H -0.1620 0.2588 0.0742 0.085 Uiso 1 1 d R . .
C4C C -0.0031(4) 0.3084(3) 0.1999(4) 0.0422(15) Uani 1 1 d . . .
O4C O 0.0574(3) 0.2757(2) 0.1766(3) 0.0526(12) Uani 1 1 d . . .
C5C C 0.0141(4) 0.3575(3) 0.2524(4) 0.0403(15) Uani 1 1 d . . .
N5C N 0.1098(3) 0.3727(2) 0.2744(3) 0.0388(12) Uani 1 1 d . . .
C6C C -0.0565(4) 0.3935(3) 0.2705(4) 0.0440(16) Uani 1 1 d . . .
N6C N -0.0443(4) 0.4431(3) 0.3139(4) 0.0601(16) Uani 1 1 d . . .
H61C H 0.0111 0.4541 0.3326 0.072 Uiso 1 1 d R . .
H62C H -0.0916 0.4641 0.3235 0.072 Uiso 1 1 d R . .
N1D N 0.0697(3) 0.4381(2) 0.1100(3) 0.0335(11) Uani 1 1 d . . .
C2D C 0.0287(4) 0.4021(3) 0.0534(3) 0.0358(14) Uani 1 1 d . . .
C21D C 0.0859(4) 0.3512(3) 0.0291(3) 0.0383(14) Uani 1 1 d . . .
C22D C 0.0450(5) 0.3098(3) -0.0338(4) 0.0556(18) Uani 1 1 d . . .
H21D H 0.0425 0.3298 -0.0837 0.067 Uiso 1 1 d R . .
H22D H -0.0168 0.2987 -0.0244 0.067 Uiso 1 1 d R . .
H23D H 0.0829 0.2743 -0.0341 0.067 Uiso 1 1 d R . .
C3D C -0.0618(4) 0.4130(3) 0.0197(4) 0.0498(17) Uani 1 1 d . . .
H3D H -0.0916 0.3868 -0.0177 0.060 Uiso 1 1 d R . .
C4D C -0.1081(4) 0.4628(3) 0.0430(4) 0.0538(18) Uani 1 1 d . . .
H4D H -0.1676 0.4720 0.0187 0.065 Uiso 1 1 d R . .
C5D C -0.0649(4) 0.4996(3) 0.1016(4) 0.0512(17) Uani 1 1 d . . .
H5D H -0.0965 0.5324 0.1194 0.061 Uiso 1 1 d R . .
C6D C 0.0255(4) 0.4866(3) 0.1340(3) 0.0340(13) Uani 1 1 d . . .
C61D C 0.0810(4) 0.5236(3) 0.1954(3) 0.0380(14) Uani 1 1 d . . .
C62D C 0.0343(5) 0.5770(3) 0.2267(4) 0.0545(18) Uani 1 1 d . . .
H61D H -0.0050 0.5634 0.2644 0.065 Uiso 1 1 d R . .
H62D H -0.0028 0.5976 0.1846 0.065 Uiso 1 1 d R . .
H63D H 0.0808 0.6039 0.2518 0.065 Uiso 1 1 d R . .
N1E N 0.3546(4) 0.2357(3) 0.0751(3) 0.0597(16) Uani 1 1 d . . .
C1E C 0.4028(6) 0.1922(4) 0.1305(5) 0.081(3) Uani 1 1 d . . .
H11E H 0.4447 0.1679 0.1046 0.097 Uiso 1 1 d R . .
H12E H 0.3572 0.1669 0.1504 0.097 Uiso 1 1 d R . .
H13E H 0.4373 0.2136 0.1734 0.097 Uiso 1 1 d R . .
C2E C 0.3854(6) 0.2405(4) 0.0021(5) 0.082(3) Uani 1 1 d . . .
O2E O 0.4523(6) 0.2122(4) -0.0136(5) 0.148(4) Uani 1 1 d . . .
N3E N 0.3374(4) 0.2790(3) -0.0511(3) 0.0613(17) Uani 1 1 d . . .
C3E C 0.3673(7) 0.2820(5) -0.1306(5) 0.102(3) Uani 1 1 d . . .
H31E H 0.3365 0.2504 -0.1621 0.122 Uiso 1 1 d R . .
H32E H 0.4337 0.2764 -0.1270 0.122 Uiso 1 1 d R . .
H33E H 0.3511 0.3203 -0.1547 0.122 Uiso 1 1 d R . .
C4E C 0.2606(5) 0.3132(3) -0.0363(4) 0.0469(16) Uani 1 1 d . . .
O4E O 0.2232(4) 0.3479(2) -0.0872(3) 0.0604(13) Uani 1 1 d . . .
C5E C 0.2342(4) 0.3057(3) 0.0405(3) 0.0385(14) Uani 1 1 d . . .
N5E N 0.1683(3) 0.3461(2) 0.0665(3) 0.0360(11) Uani 1 1 d . . .
C6E C 0.2805(4) 0.2679(3) 0.0947(4) 0.0450(16) Uani 1 1 d . . .
N6E N 0.2540(4) 0.2616(3) 0.1663(3) 0.0561(15) Uani 1 1 d . . .
H61E H 0.2071 0.2817 0.1789 0.067 Uiso 1 1 d R . .
H62E H 0.2837 0.2375 0.1998 0.067 Uiso 1 1 d R . .
N1F N 0.3647(4) 0.5877(2) 0.3242(3) 0.0520(14) Uani 1 1 d . . .
C1F C 0.4496(5) 0.6193(4) 0.3090(5) 0.071(2) Uani 1 1 d . . .
H11F H 0.4935 0.5906 0.2932 0.086 Uiso 1 1 d R . .
H12F H 0.4768 0.6397 0.3558 0.086 Uiso 1 1 d R . .
H13F H 0.4345 0.6482 0.2676 0.086 Uiso 1 1 d R . .
C2F C 0.3432(6) 0.5881(3) 0.4012(5) 0.063(2) Uani 1 1 d . . .
O2F O 0.3963(4) 0.6108(3) 0.4542(3) 0.099(2) Uani 1 1 d . . .
N3F N 0.2598(4) 0.5629(3) 0.4139(3) 0.0602(16) Uani 1 1 d . . .
C3F C 0.2368(7) 0.5611(5) 0.4952(4) 0.094(3) Uani 1 1 d . . .
H31F H 0.2730 0.5303 0.5243 0.113 Uiso 1 1 d R . .
H32F H 0.1716 0.5526 0.4950 0.113 Uiso 1 1 d R . .
H33F H 0.2511 0.5995 0.5196 0.113 Uiso 1 1 d R . .
C4F C 0.1955(5) 0.5367(3) 0.3551(4) 0.0461(16) Uani 1 1 d . . .
O4F O 0.1236(3) 0.5128(2) 0.3736(3) 0.0578(12) Uani 1 1 d . . .
C5F C 0.2216(4) 0.5391(3) 0.2777(3) 0.0371(14) Uani 1 1 d . . .
N5F N 0.1670(3) 0.5081(2) 0.2155(3) 0.0365(12) Uani 1 1 d . . .
C6F C 0.3069(4) 0.5611(3) 0.2641(4) 0.0395(14) Uani 1 1 d . . .
N6F N 0.3372(4) 0.5568(2) 0.1939(3) 0.0517(14) Uani 1 1 d . . .
H61F H 0.3914 0.5704 0.1873 0.062 Uiso 1 1 d R . .
H62F H 0.3025 0.5404 0.1553 0.062 Uiso 1 1 d R . .
Cl1 Cl 0.28267(12) 0.21065(9) 0.36613(10) 0.0588(5) Uani 1 1 d D . .
O1P O 0.1924(4) 0.2228(4) 0.3336(4) 0.133(3) Uani 1 1 d D A .
O2P O 0.2896(7) 0.1771(5) 0.4348(6) 0.082(3) Uiso 0.60 1 d PD A 1
O3P O 0.3230(8) 0.1816(5) 0.3047(6) 0.104(3) Uiso 0.60 1 d PD A 1
O4P O 0.3402(8) 0.2640(5) 0.3800(7) 0.113(4) Uiso 0.60 1 d PD A 1
O2P' O 0.2952(10) 0.1454(6) 0.3871(9) 0.084(4) Uiso 0.40 1 d PD A 2
O3P' O 0.2901(12) 0.2365(8) 0.4417(9) 0.114(6) Uiso 0.40 1 d PD A 2
O4P' O 0.3527(9) 0.2265(7) 0.3217(8) 0.087(4) Uiso 0.40 1 d PD A 2
Cl2 Cl -0.23752(18) 0.57688(10) 0.33176(13) 0.0802(6) Uani 1 1 d D . .
O5P O -0.1662(7) 0.5392(5) 0.3788(6) 0.107(3) Uiso 0.67 1 d PD B 1
O6P O -0.2191(10) 0.5705(7) 0.2554(7) 0.134(5) Uiso 0.67 1 d PD B 1
O7P O -0.2154(9) 0.6355(6) 0.3603(8) 0.120(4) Uiso 0.67 1 d PD B 1
O8P O -0.3220(10) 0.5621(8) 0.3538(11) 0.176(8) Uiso 0.67 1 d PD B 1
O5P' O -0.3034(18) 0.6136(11) 0.2730(15) 0.163(11) Uiso 0.33 1 d PD B 2
O6P' O -0.1807(14) 0.5503(10) 0.2801(12) 0.102(7) Uiso 0.33 1 d PD B 2
O7P' O -0.197(2) 0.6157(15) 0.3842(18) 0.22(2) Uiso 0.33 1 d PD B 2
O8P' O -0.3060(14) 0.5342(10) 0.3541(12) 0.095(7) Uiso 0.33 1 d PD B 2
O1W O 0.5094(5) 0.2921(3) 0.2911(3) 0.0915(19) Uani 1 1 d . . .
O2W O 0.1270(5) 0.2998(3) -0.2291(4) 0.115(2) Uani 1 1 d . . .
O3W O 0.3408(13) 0.6705(8) 0.5950(11) 0.144(6) Uiso 0.50 1 d P . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cd 0.0249(3) 0.0447(3) 0.0308(3) -0.00132(19) 0.00291(17) 0.00366(19)
N1A 0.028(3) 0.046(3) 0.032(3) 0.003(2) 0.006(2) -0.001(2)
C2A 0.029(3) 0.043(4) 0.035(3) 0.001(3) -0.001(3) -0.003(3)
C21A 0.024(3) 0.052(4) 0.039(4) 0.006(3) 0.005(3) 0.006(3)
C22A 0.035(4) 0.072(5) 0.053(4) 0.004(4) 0.007(3) -0.009(3)
C3A 0.037(4) 0.092(6) 0.040(4) 0.001(4) 0.001(3) -0.003(4)
C4A 0.052(5) 0.096(6) 0.031(4) 0.001(4) -0.009(3) -0.004(4)
C5A 0.043(4) 0.094(6) 0.034(4) 0.006(4) 0.008(3) -0.007(4)
C6A 0.040(4) 0.051(4) 0.035(3) 0.006(3) 0.009(3) 0.002(3)
C61A 0.031(3) 0.053(4) 0.045(4) 0.006(3) 0.012(3) -0.006(3)
C62A 0.053(4) 0.116(7) 0.040(4) 0.019(4) 0.015(3) -0.015(4)
N1B 0.043(3) 0.071(4) 0.042(3) 0.014(3) 0.019(3) 0.018(3)
C1B 0.061(5) 0.122(8) 0.065(5) 0.019(5) 0.031(4) 0.040(5)
C2B 0.039(4) 0.066(5) 0.044(4) 0.006(3) 0.017(3) -0.003(3)
O2B 0.051(3) 0.108(4) 0.047(3) 0.017(3) 0.024(2) 0.012(3)
N3B 0.036(3) 0.057(3) 0.038(3) 0.011(3) 0.010(2) 0.004(3)
C3B 0.043(4) 0.084(5) 0.049(4) 0.014(4) 0.010(3) 0.002(4)
C4B 0.028(3) 0.047(4) 0.038(3) 0.003(3) 0.006(3) 0.000(3)
O4B 0.032(2) 0.068(3) 0.042(2) 0.003(2) 0.0058(19) 0.013(2)
C5B 0.027(3) 0.052(4) 0.033(3) 0.007(3) 0.011(3) 0.004(3)
N5B 0.027(3) 0.047(3) 0.034(3) 0.005(2) 0.004(2) 0.001(2)
C6B 0.033(3) 0.054(4) 0.047(4) 0.008(3) 0.014(3) 0.008(3)
N6B 0.062(4) 0.082(4) 0.056(4) 0.027(3) 0.027(3) 0.037(3)
N1C 0.025(3) 0.063(4) 0.077(4) -0.004(3) 0.013(3) 0.001(3)
C1C 0.035(5) 0.110(8) 0.152(10) -0.036(7) 0.015(5) 0.017(5)
C2C 0.036(4) 0.063(5) 0.062(5) 0.009(4) 0.008(3) -0.004(4)
O2C 0.030(3) 0.092(4) 0.099(4) -0.007(3) -0.002(3) -0.004(3)
N3C 0.030(3) 0.050(3) 0.058(3) 0.001(3) 0.006(2) -0.005(2)
C3C 0.058(5) 0.062(5) 0.088(6) -0.012(4) -0.008(4) -0.002(4)
C4C 0.032(4) 0.050(4) 0.046(4) 0.013(3) 0.008(3) 0.001(3)
O4C 0.039(3) 0.052(3) 0.067(3) -0.003(2) 0.009(2) 0.004(2)
C5C 0.028(3) 0.050(4) 0.044(4) 0.009(3) 0.008(3) -0.004(3)
N5C 0.029(3) 0.046(3) 0.042(3) 0.005(2) 0.008(2) -0.002(2)
C6C 0.035(4) 0.044(4) 0.055(4) 0.005(3) 0.013(3) -0.001(3)
N6C 0.033(3) 0.060(4) 0.090(4) -0.014(4) 0.015(3) -0.001(3)
N1D 0.031(3) 0.040(3) 0.029(3) 0.001(2) 0.003(2) 0.001(2)
C2D 0.025(3) 0.046(4) 0.035(3) 0.004(3) -0.002(3) 0.002(3)
C21D 0.039(4) 0.040(3) 0.035(3) 0.002(3) 0.000(3) 0.000(3)
C22D 0.057(4) 0.056(4) 0.051(4) -0.012(3) -0.005(3) -0.004(3)
C3D 0.042(4) 0.056(4) 0.048(4) -0.008(3) -0.006(3) -0.002(3)
C4D 0.028(3) 0.073(5) 0.059(4) -0.006(4) -0.002(3) 0.011(3)
C5D 0.036(4) 0.054(4) 0.063(5) 0.003(4) 0.005(3) 0.009(3)
C6D 0.025(3) 0.041(3) 0.037(3) 0.003(3) 0.009(3) 0.002(3)
C61D 0.036(4) 0.041(4) 0.039(3) 0.002(3) 0.011(3) -0.001(3)
C62D 0.047(4) 0.050(4) 0.067(5) -0.013(4) 0.007(3) 0.009(3)
N1E 0.056(4) 0.062(4) 0.063(4) 0.009(3) 0.020(3) 0.029(3)
C1E 0.082(6) 0.077(6) 0.087(6) 0.017(5) 0.021(5) 0.038(5)
C2E 0.082(6) 0.088(6) 0.081(6) 0.005(5) 0.034(5) 0.034(5)
O2E 0.158(7) 0.180(8) 0.122(6) 0.034(5) 0.081(6) 0.126(7)
N3E 0.072(4) 0.073(4) 0.045(3) -0.005(3) 0.031(3) 0.017(3)
C3E 0.113(8) 0.133(9) 0.070(6) 0.002(6) 0.056(6) 0.032(7)
C4E 0.046(4) 0.050(4) 0.046(4) -0.008(3) 0.010(3) 0.002(3)
O4E 0.074(3) 0.068(3) 0.041(3) 0.008(2) 0.012(2) 0.009(3)
C5E 0.038(3) 0.043(4) 0.035(3) -0.002(3) 0.009(3) 0.002(3)
N5E 0.037(3) 0.039(3) 0.033(3) -0.003(2) 0.007(2) 0.005(2)
C6E 0.041(4) 0.048(4) 0.047(4) 0.000(3) 0.010(3) 0.005(3)
N6E 0.050(3) 0.072(4) 0.047(3) 0.014(3) 0.010(3) 0.019(3)
N1F 0.045(3) 0.057(4) 0.054(4) -0.008(3) 0.005(3) -0.016(3)
C1F 0.049(4) 0.078(5) 0.087(6) -0.016(5) 0.007(4) -0.029(4)
C2F 0.069(5) 0.063(5) 0.055(5) -0.010(4) -0.004(4) -0.008(4)
O2F 0.088(4) 0.139(6) 0.064(4) -0.031(4) -0.010(3) -0.039(4)
N3F 0.064(4) 0.077(4) 0.040(3) -0.008(3) 0.007(3) -0.015(3)
C3F 0.110(8) 0.133(8) 0.039(4) -0.016(5) 0.010(5) -0.033(7)
C4F 0.050(4) 0.046(4) 0.042(4) -0.004(3) 0.008(3) 0.000(3)
O4F 0.060(3) 0.070(3) 0.048(3) -0.006(2) 0.024(2) -0.014(3)
C5F 0.037(3) 0.038(3) 0.037(3) -0.003(3) 0.005(3) 0.000(3)
N5F 0.029(3) 0.043(3) 0.038(3) -0.002(2) 0.007(2) -0.004(2)
C6F 0.034(3) 0.040(4) 0.044(4) -0.003(3) 0.006(3) 0.002(3)
N6F 0.043(3) 0.058(4) 0.056(4) -0.007(3) 0.015(3) -0.018(3)
Cl1 0.0547(11) 0.0706(12) 0.0518(10) 0.0179(9) 0.0095(8) 0.0113(9)
O1P 0.065(4) 0.199(8) 0.129(6) 0.086(6) -0.011(4) 0.030(5)
Cl2 0.1088(18) 0.0737(14) 0.0630(13) -0.0036(11) 0.0299(12) 0.0085(13)
O1W 0.125(5) 0.080(4) 0.073(4) 0.023(3) 0.027(4) 0.027(4)
O2W 0.130(6) 0.126(6) 0.089(5) -0.016(4) 0.014(4) -0.050(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd N1D 2.337(4) . ?
Cd N1A 2.338(5) . ?
Cd N5E 2.355(5) . ?
Cd N5B 2.407(5) . ?
Cd N5F 2.443(5) . ?
Cd N5C 2.489(5) . ?
N1A C6A 1.335(7) . ?
N1A C2A 1.338(7) . ?
C2A C3A 1.385(9) . ?
C2A C21A 1.491(8) . ?
C21A N5B 1.301(7) . ?
C21A C22A 1.484(8) . ?
C3A C4A 1.399(10) . ?
C4A C5A 1.346(10) . ?
C5A C6A 1.388(9) . ?
C6A C61A 1.491(9) . ?
C61A N5C 1.288(8) . ?
C61A C62A 1.496(8) . ?
N1B C2B 1.380(8) . ?
N1B C6B 1.381(8) . ?
N1B C1B 1.488(8) . ?
C2B O2B 1.222(7) . ?
C2B N3B 1.363(8) . ?
N3B C4B 1.396(7) . ?
N3B C3B 1.471(8) . ?
C4B O4B 1.247(7) . ?
C4B C5B 1.405(8) . ?
O4B N6F 3.057(7) . ?
C5B C6B 1.361(8) . ?
C5B N5B 1.426(7) . ?
C6B N6B 1.350(8) . ?
N6B O1W 2.898(8) . ?
N6B O2C 3.047(7) 1_655 ?
N1C C2C 1.384(9) . ?
N1C C6C 1.399(8) . ?
N1C C1C 1.463(9) . ?
C2C O2C 1.222(8) . ?
C2C N3C 1.359(8) . ?
N3C C4C 1.407(8) . ?
N3C C3C 1.469(9) . ?
C4C O4C 1.238(7) . ?
C4C C5C 1.417(9) . ?
O4C N6E 2.884(7) . ?
C5C C6C 1.360(9) . ?
C5C N5C 1.427(7) . ?
C6C N6C 1.328(8) . ?
N6C O4F 2.950(7) . ?
N1D C2D 1.336(7) . ?
N1D C6D 1.341(7) . ?
C2D C3D 1.384(8) . ?
C2D C21D 1.490(8) . ?
C21D N5E 1.285(7) . ?
C21D C22D 1.482(9) . ?
C3D C4D 1.375(9) . ?
C4D C5D 1.381(9) . ?
C5D C6D 1.386(8) . ?
C6D C61D 1.487(8) . ?
C61D N5F 1.295(7) . ?
C61D C62D 1.495(9) . ?
N1E C6E 1.363(8) . ?
N1E C2E 1.382(10) . ?
N1E C1E 1.466(9) . ?
C2E O2E 1.211(9) . ?
C2E N3E 1.374(10) . ?
N3E C4E 1.393(8) . ?
N3E C3E 1.479(9) . ?
C4E O4E 1.235(8) . ?
C4E C5E 1.425(9) . ?
O4E O2W 2.852(8) . ?
C5E C6E 1.364(9) . ?
C5E N5E 1.419(7) . ?
C6E N6E 1.337(8) . ?
N1F C6F 1.374(8) . ?
N1F C2F 1.390(9) . ?
N1F C1F 1.464(9) . ?
C2F O2F 1.223(9) . ?
C2F N3F 1.371(10) . ?
O2F O3W 2.947(19) . ?
N3F C4F 1.408(8) . ?
N3F C3F 1.472(9) . ?
C4F O4F 1.242(8) . ?
C4F C5F 1.423(9) . ?
C5F C6F 1.374(8) . ?
C5F N5F 1.421(7) . ?
C6F N6F 1.332(8) . ?
N6F O2B 2.925(7) 3_665 ?
Cl1 O1P 1.379(6) . ?
Cl1 O4P' 1.384(12) . ?
Cl1 O2P 1.384(9) . ?
Cl1 O3P' 1.408(14) . ?
Cl1 O3P 1.419(11) . ?
Cl1 O4P 1.450(11) . ?
Cl1 O2P' 1.498(12) . ?
Cl2 O7P' 1.33(2) . ?
Cl2 O8P 1.362(14) . ?
Cl2 O6P 1.373(12) . ?
Cl2 O6P' 1.408(16) . ?
Cl2 O7P 1.412(11) . ?
Cl2 O8P' 1.455(16) . ?
Cl2 O5P 1.485(10) . ?
Cl2 O5P' 1.531(19) . ?
O1W O2W 2.705(9) 4_666 ?
O3W O1W 2.85(2) 3_666 ?
|
1101119.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/11/1101119.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101119
loop_
_publ_author_name
'Jorge A. R. Navarro'
'M. Angustias Romero'
'Juan M. Salas'
'Miguel Quir\'os'
_publ_section_title
;
Kinetically and thermodynamically controlled formation of
homo- and heterobinuclear platinum(II) and palladium(II)
complexes supported by bidentate triazolopyrimidine ligands
;
_journal_name_full 'Inorganic Chemistry'
_journal_page_first 3277
_journal_page_last 3283
_journal_paper_doi 10.1021/ic9609214
_journal_volume 36
_journal_year 1997
_chemical_formula_sum 'C12 H22 N12 O10 Pt'
_chemical_formula_weight 689.51
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 73.690(10)
_cell_angle_beta 84.530(10)
_cell_angle_gamma 85.800(10)
_cell_formula_units_Z 2
_cell_length_a 7.8590(10)
_cell_length_b 11.811(2)
_cell_length_c 12.986(2)
_cell_measurement_temperature 293(2)
_cell_volume 1150.3(3)
_diffrn_ambient_temperature 293(2)
_exptl_crystal_density_diffrn 1.991
_refine_ls_R_factor_obs 0.0502
_refine_ls_wR_factor_obs 0.1372
_cod_database_code 1101119
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pt 0.0322(2) 0.0382(2) 0.0281(2) -0.00505(14) -0.00668(13) -0.00233(14)
N1M 0.051(5) 0.050(5) 0.032(4) 0.008(3) -0.009(4) 0.002(4)
N2M 0.040(4) 0.052(5) 0.033(4) -0.007(3) -0.007(3) 0.002(4)
N1A 0.044(4) 0.040(4) 0.042(4) -0.008(3) -0.010(3) 0.000(3)
C2A 0.038(5) 0.041(5) 0.039(5) -0.008(4) -0.008(4) -0.002(4)
N3A 0.042(4) 0.034(4) 0.028(4) -0.001(3) -0.010(3) 0.001(3)
C3AA 0.048(5) 0.039(5) 0.022(4) -0.006(3) -0.009(4) -0.001(4)
N4A 0.067(6) 0.039(4) 0.040(5) -0.001(3) -0.011(4) -0.012(4)
C5A 0.090(9) 0.040(5) 0.038(5) -0.011(4) -0.017(5) -0.005(5)
C51A 0.093(10) 0.044(6) 0.078(9) 0.000(6) -0.016(8) 0.002(6)
C6A 0.074(8) 0.045(6) 0.048(6) -0.018(5) -0.008(5) 0.014(5)
C7A 0.055(6) 0.053(6) 0.035(5) -0.012(4) -0.007(4) 0.008(5)
O7A 0.054(5) 0.070(5) 0.067(5) -0.018(4) 0.011(4) 0.014(4)
N8A 0.043(4) 0.042(4) 0.030(4) -0.011(3) -0.007(3) 0.004(3)
N1B 0.046(5) 0.061(5) 0.034(4) -0.004(4) -0.005(3) -0.001(4)
C2B 0.045(5) 0.054(6) 0.033(5) -0.002(4) -0.002(4) -0.002(4)
N3B 0.040(4) 0.047(4) 0.028(4) -0.006(3) -0.004(3) 0.001(3)
C3AB 0.040(5) 0.051(5) 0.025(4) -0.008(4) -0.002(4) 0.002(4)
N4B 0.053(5) 0.056(5) 0.040(4) -0.014(4) -0.014(4) 0.000(4)
C5B 0.061(7) 0.061(6) 0.041(5) -0.013(5) -0.011(5) 0.002(5)
C51B 0.123(13) 0.055(7) 0.079(9) -0.023(6) -0.037(9) -0.014(8)
C6B 0.073(8) 0.079(8) 0.046(6) -0.022(6) -0.022(6) -0.001(6)
C7B 0.048(6) 0.067(6) 0.030(5) -0.013(5) -0.011(4) 0.004(5)
O7B 0.063(5) 0.101(6) 0.033(4) -0.009(4) -0.018(3) 0.010(5)
N8B 0.043(4) 0.051(4) 0.031(4) -0.011(3) -0.005(3) 0.003(4)
N1N 0.095(9) 0.050(6) 0.063(7) -0.004(5) 0.000(6) 0.012(6)
O1N 0.113(9) 0.061(6) 0.135(11) 0.004(6) -0.015(8) -0.015(6)
O2N 0.174(16) 0.091(9) 0.197(17) -0.071(11) -0.051(13) 0.000(10)
O3N 0.281(26) 0.162(16) 0.088(11) 0.016(10) 0.005(13) 0.083(16)
O1W 0.138(10) 0.062(6) 0.072(6) -0.006(5) -0.040(7) 0.007(6)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Pt Pt 0.08020(4) 0.15440(3) 0.20176(2) 0.0333(2) Uani 1 d . .
N1M N -0.1519(12) 0.1941(8) 0.2644(7) 0.048(2) Uani 1 d . .
H11M H -0.1672(12) 0.1503(8) 0.3323(7) 0.100 Uiso 1 d R .
H12M H -0.2312(12) 0.1788(8) 0.2262(7) 0.100 Uiso 1 d R .
H13M H -0.1608(12) 0.2702(8) 0.2623(7) 0.100 Uiso 1 d R .
N2M N -0.0035(11) 0.2044(8) 0.0513(6) 0.043(2) Uani 1 d . .
H21M H 0.0403(11) 0.2728(8) 0.0144(6) 0.100 Uiso 1 d R .
H22M H -0.1172(11) 0.2127(8) 0.0558(6) 0.100 Uiso 1 d R .
H23M H 0.0300(11) 0.1494(8) 0.0178(6) 0.100 Uiso 1 d R .
N1A N 0.6000(10) 0.1497(7) 0.0913(6) 0.042(2) Uani 1 d . .
C2A C 0.4474(12) 0.1977(8) 0.1122(7) 0.040(2) Uani 1 d . .
H2A H 0.4303(12) 0.2781(8) 0.1056(7) 0.100 Uiso 1 d R .
N3A N 0.3188(10) 0.1220(7) 0.1421(6) 0.036(2) Uani 1 d . .
C3AA C 0.3948(12) 0.0163(8) 0.1436(6) 0.037(2) Uani 1 d . .
N4A N 0.3304(13) -0.0906(7) 0.1702(7) 0.050(2) Uani 1 d . .
H4A H 0.2239(13) -0.1004(7) 0.1910(7) 0.100 Uiso 1 d R .
C5A C 0.4416(18) -0.1830(9) 0.1651(8) 0.055(3) Uani 1 d . .
C51A C 0.3666(21) -0.3014(10) 0.1941(12) 0.075(4) Uani 1 d . .
H51A H 0.4478(21) -0.3571(10) 0.1731(12) 0.100 Uiso 1 d R .
H52A H 0.2649(21) -0.2957(10) 0.1571(12) 0.100 Uiso 1 d R .
H53A H 0.3384(21) -0.3273(10) 0.2704(12) 0.100 Uiso 1 d R .
C6A C 0.6117(16) -0.1706(9) 0.1358(9) 0.055(3) Uani 1 d . .
H6A H 0.6810(16) -0.2374(9) 0.1340(9) 0.100 Uiso 1 d R .
C7A C 0.6834(14) -0.0627(9) 0.1070(8) 0.048(2) Uani 1 d . .
O7A O 0.8368(11) -0.0366(8) 0.0774(7) 0.066(2) Uani 1 d . .
N8A N 0.5629(10) 0.0329(7) 0.1110(6) 0.038(2) Uani 1 d . .
N1B N 0.2287(11) -0.0370(8) 0.5071(6) 0.049(2) Uani 1 d . .
C2B C 0.1532(13) -0.0195(9) 0.4162(8) 0.046(2) Uani 1 d . .
H2B H 0.0983(13) -0.0782(9) 0.3991(8) 0.100 Uiso 1 d R .
N3B N 0.1640(10) 0.0941(7) 0.3504(6) 0.039(2) Uani 1 d . .
C3AB C 0.2559(12) 0.1484(8) 0.4036(7) 0.039(2) Uani 1 d . .
N4B N 0.3108(12) 0.2581(8) 0.3742(7) 0.049(2) Uani 1 d . .
H4B H 0.2858(12) 0.3074(8) 0.3143(7) 0.100 Uiso 1 d R .
C5B C 0.4079(15) 0.2899(10) 0.4436(9) 0.054(3) Uani 1 d . .
C51B C 0.4704(22) 0.4106(11) 0.4038(12) 0.082(4) Uani 1 d . .
H51B H 0.3753(22) 0.4669(11) 0.4005(12) 0.100 Uiso 1 d R .
H52B H 0.5268(22) 0.4208(11) 0.3331(12) 0.100 Uiso 1 d R .
H53B H 0.5495(22) 0.4226(11) 0.4513(12) 0.100 Uiso 1 d R .
C6B C 0.4442(17) 0.2117(12) 0.5402(10) 0.064(3) Uani 1 d . .
H6B H 0.5104(17) 0.2368(12) 0.5845(10) 0.100 Uiso 1 d R .
C7B C 0.3877(13) 0.0968(10) 0.5749(8) 0.048(2) Uani 1 d . .
O7B O 0.4169(11) 0.0198(9) 0.6554(6) 0.067(2) Uani 1 d . .
N8B N 0.2909(10) 0.0720(7) 0.4974(6) 0.042(2) Uani 1 d . .
N1N N -0.2467(16) 0.4892(9) 0.0784(9) 0.073(3) Uani 1 d . .
O1N O -0.2249(17) 0.5906(9) 0.0312(11) 0.108(4) Uani 1 d . .
O2N O -0.2619(23) 0.4181(13) 0.0287(16) 0.145(7) Uani 1 d . .
O3N O -0.2673(33) 0.4440(17) 0.1732(13) 0.193(10) Uani 1 d . .
N2N N 0.0567(35) -0.3480(18) 0.4846(19) 0.100 Uiso 0.50 d PD .
O4N O 0.0853(31) -0.3091(18) 0.5531(18) 0.100 Uiso 0.50 d PD .
O5N O 0.0305(32) -0.4527(15) 0.5040(19) 0.100 Uiso 0.50 d PD .
O6N O -0.0291(33) -0.2833(18) 0.4155(17) 0.100 Uiso 0.50 d PD .
N3N N 0.0974(38) -0.5203(19) 0.6759(18) 0.100 Uiso 0.50 d PD .
O7N O 0.0706(31) -0.6064(17) 0.7412(16) 0.100 Uiso 0.50 d PD .
O8N O 0.1323(32) -0.4335(17) 0.7016(18) 0.100 Uiso 0.50 d PD .
O9N O 0.1654(33) -0.5264(19) 0.5871(15) 0.100 Uiso 0.50 d PD .
O1W O 0.2033(19) 0.4333(9) 0.2060(9) 0.092(3) Uani 1 d D .
H11W H 0.1011(90) 0.4146(143) 0.2007(118) 0.100 Uiso 1 d D .
H12W H 0.2428(178) 0.4758(130) 0.1440(60) 0.100 Uiso 1 d D .
O2W O -0.0129(33) -0.1832(22) 0.3138(21) 0.096(6) Uiso 0.50 d P .
O3W O 0.0256(25) -0.1418(17) 0.2326(17) 0.070(5) Uiso 0.50 d P .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt N1M 2.003(9) . ?
Pt N3A 2.012(8) . ?
Pt N3B 2.018(8) . ?
Pt N2M 2.035(8) . ?
N1A C2A 1.326(12) . ?
N1A N8A 1.378(11) . ?
C2A N3A 1.354(12) . ?
N3A C3AA 1.340(12) . ?
C3AA N4A 1.336(12) . ?
C3AA N8A 1.359(12) . ?
N4A C5A 1.36(2) . ?
C5A C6A 1.36(2) . ?
C5A C51A 1.49(2) . ?
C6A C7A 1.37(2) . ?
C7A O7A 1.263(14) . ?
C7A N8A 1.430(13) . ?
N1B C2B 1.329(13) . ?
N1B N8B 1.379(12) . ?
C2B N3B 1.377(13) . ?
N3B C3AB 1.350(12) . ?
C3AB N8B 1.336(12) . ?
C3AB N4B 1.335(13) . ?
N4B C5B 1.378(14) . ?
C5B C6B 1.37(2) . ?
C5B C51B 1.48(2) . ?
C6B C7B 1.40(2) . ?
C7B O7B 1.205(13) . ?
C7B N8B 1.422(12) . ?
N1N O1N 1.199(14) . ?
N1N O2N 1.21(2) . ?
N1N O3N 1.20(2) . ?
N2N O4N 1.15(2) . ?
N2N O5N 1.22(2) . ?
N2N O6N 1.22(2) . ?
O4N O8N 2.12(3) . ?
O5N O9N 1.61(3) . ?
O5N O5N 1.28(3) 2_546 ?
O5N O9N 2.10(3) 2_546 ?
O6N O2W 1.51(3) . ?
N3N O7N 1.14(2) . ?
N3N O8N 1.22(2) . ?
N3N O9N 1.24(2) . ?
O9N O5N 2.10(3) 2_546 ?
O2W O3W 1.05(3) . ?
|
1101120.cif | #------------------------------------------------------------------------------
#$Date: 2022-10-03 17:40:12 +0300 (Mon, 03 Oct 2022) $
#$Revision: 278324 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/11/1101120.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101120
loop_
_publ_author_name
'Raj P. Sharma'
'Vijay Gupta'
'Kuldip K. Bhasin'
'Miguel Quir\'os'
'Juan M. Salas'
_publ_section_title
;
Structural analogues of ferroverdin: Synthesis and X-ray structural
study of tris(isonitrosomethylacetoacetato) cobalt(III)
;
_journal_name_full 'Acta Crystallographica, Section C'
_journal_page_first 1878
_journal_page_last 1880
_journal_paper_doi 10.1107/S0108270194003987
_journal_volume 50
_journal_year 1994
_chemical_formula_moiety 'C15 H18 Co N3 O12 '
_chemical_formula_sum 'C15 H18 Co N3 O12'
_chemical_formula_weight 491.25
_space_group_IT_number 14
_space_group_name_Hall '-P 2yn'
_space_group_name_H-M_alt 'P 1 21/n 1'
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 1 21/n 1'
_cell_angle_alpha 90.00000
_cell_angle_beta 99.55(1)
_cell_angle_gamma 90.00000
_cell_formula_units_Z 4
_cell_length_a 10.650(1)
_cell_length_b 13.895(1)
_cell_length_c 13.892(1)
_cell_measurement_temperature 293
_cell_volume 2027(1)
_diffrn_ambient_temperature 293
_exptl_crystal_density_diffrn 1.61
_exptl_crystal_density_meas 1.60
_refine_ls_R_factor_obs 0.056
_refine_ls_wR_factor_obs 0.084
_cod_duplicate_entry 2010323
_cod_depositor_comments
;
Changing the _atom_site_occupancy data item value from '.' to '1'
for all fully occupied atom sites.
Antanas Vaitkus,
2017-02-09
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
;
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_original_formula_sum 'C15 H18 Co N3 O12 '
_cod_database_code 1101120
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Co 0.0301(3) 0.0363(3) 0.0334(3) -0.0005(2) 0.0025(2) -0.0003(2)
C2A 0.049(3) 0.049(3) 0.046(3) 0.009(2) 0.011(2) 0.004(2)
C3A 0.032(2) 0.043(2) 0.035(2) 0.001(2) 0.003(2) -0.002(2)
N3A 0.031(2) 0.036(2) 0.039(2) -0.000(1) 0.004(1) -0.002(2)
O3A 0.057(2) 0.039(2) 0.062(2) 0.009(2) 0.021(2) -0.003(2)
C4A 0.033(2) 0.036(2) 0.037(2) -0.004(2) -0.002(2) 0.000(2)
O4A 0.042(2) 0.037(2) 0.042(2) 0.002(1) 0.006(1) -0.001(1)
C5A 0.058(3) 0.035(2) 0.050(3) 0.001(2) 0.003(2) 0.004(2)
C2B 0.036(2) 0.042(2) 0.055(3) 0.013(2) 0.008(2) 0.001(2)
C3B 0.035(2) 0.037(2) 0.040(2) 0.005(2) 0.004(2) 0.003(2)
N3B 0.033(2) 0.034(2) 0.035(2) -0.003(1) 0.002(1) -0.001(1)
O3B 0.044(2) 0.073(2) 0.040(2) -0.007(2) 0.004(1) -0.017(2)
C4B 0.042(2) 0.037(2) 0.037(2) 0.005(2) 0.009(2) 0.006(2)
O4B 0.037(2) 0.048(2) 0.035(2) 0.000(1) 0.003(1) -0.003(1)
C5B 0.057(3) 0.057(3) 0.052(3) 0.014(3) 0.011(2) -0.011(2)
C1C 0.098(5) 0.053(3) 0.061(3) 0.001(3) 0.007(3) 0.017(3)
O1C 0.057(2) 0.052(2) 0.062(2) -0.001(2) 0.005(2) 0.020(2)
C2C 0.043(3) 0.042(2) 0.041(2) 0.002(2) 0.001(2) -0.002(2)
O2C 0.052(2) 0.068(2) 0.064(2) 0.017(2) 0.001(2) 0.007(2)
C3C 0.035(2) 0.042(2) 0.036(2) -0.000(2) 0.003(2) -0.001(2)
N3C 0.038(2) 0.034(2) 0.039(2) -0.005(2) 0.004(2) -0.002(2)
O3C 0.049(2) 0.046(2) 0.058(2) -0.012(2) -0.002(2) 0.009(2)
C4C 0.034(2) 0.049(2) 0.032(2) -0.001(2) 0.003(2) -0.001(2)
O4C 0.036(2) 0.043(2) 0.040(2) -0.006(1) 0.003(1) 0.000(1)
C5C 0.037(2) 0.079(4) 0.043(3) -0.009(3) -0.004(2) 0.012(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_thermal_displace_type
Co 0.05856(5) 0.16735(4) 0.06819(4) 0.0336(2) 1 Uani
C1A -0.209(1) 0.025(1) 0.4146(9) 0.066(3) 0.5 Uiso
H11A -0.252(1) -0.036(1) 0.4099(9) 0.098(6) 0.5 Uiso
H12A -0.148(1) 0.027(1) 0.4737(9) 0.098(6) 0.5 Uiso
H13A -0.270(1) 0.076(1) 0.4154(9) 0.098(6) 0.5 Uiso
C1A' -0.163(1) 0.040(1) 0.4482(9) 0.077(4) 0.5 Uiso
H14A -0.180(1) -0.025(1) 0.4673(9) 0.098(6) 0.5 Uiso
H15A -0.104(1) 0.070(1) 0.4994(9) 0.098(6) 0.5 Uiso
H16A -0.241(1) 0.076(1) 0.4364(9) 0.098(6) 0.5 Uiso
O1A -0.1444(7) 0.0393(4) 0.3325(5) 0.047(2) 0.5 Uiso
O1A' -0.1063(9) 0.0364(5) 0.3614(7) 0.062(2) 0.5 Uiso
C2A -0.0783(5) 0.1226(4) 0.3276(4) 0.048(2) 1 Uani
O2A -0.067(1) 0.1863(6) 0.3859(7) 0.064(3) 0.5 Uiso
O2A' -0.103(1) 0.1967(5) 0.3646(7) 0.060(3) 0.5 Uiso
C3A -0.0159(4) 0.1174(3) 0.2398(3) 0.037(1) 1 Uani
N3A -0.0096(3) 0.1953(3) 0.1827(3) 0.035(1) 1 Uani
O3A -0.0524(3) 0.2756(2) 0.1997(2) 0.051(1) 1 Uani
C4A 0.0419(4) 0.0341(3) 0.2047(3) 0.036(1) 1 Uani
O4A 0.0871(3) 0.0429(2) 0.1271(2) 0.041(1) 1 Uani
C5A 0.0585(5) -0.0609(3) 0.2547(4) 0.049(2) 1 Uani
H51A 0.0915(5) -0.0562(3) 0.3231(4) 0.098(6) 1 Uiso
H52A 0.1191(5) -0.0935(3) 0.2222(4) 0.098(6) 1 Uiso
H53A -0.0199(5) -0.0964(3) 0.2455(4) 0.098(6) 1 Uiso
C1B 0.6267(8) 0.2160(9) 0.2123(8) 0.058(3) 0.5 Uiso
H11B 0.6440(8) 0.2555(9) 0.2697(8) 0.098(6) 0.5 Uiso
H12B 0.6484(8) 0.1504(9) 0.2293(8) 0.098(6) 0.5 Uiso
H13B 0.6764(8) 0.2381(9) 0.1650(8) 0.098(6) 0.5 Uiso
C1B' 0.6364(9) 0.2453(9) 0.1706(9) 0.061(3) 0.5 Uiso
H14B 0.6646(9) 0.3052(9) 0.2013(9) 0.098(6) 0.5 Uiso
H15B 0.6526(9) 0.1941(9) 0.2174(9) 0.098(6) 0.5 Uiso
H16B 0.6816(9) 0.2332(9) 0.1175(9) 0.098(6) 0.5 Uiso
O1B 0.4915(6) 0.2210(5) 0.1709(5) 0.047(2) 0.5 Uiso
O1B' 0.4996(6) 0.2493(4) 0.1336(5) 0.047(2) 0.5 Uiso
C2B 0.4526(4) 0.1684(3) 0.0897(4) 0.044(1) 1 Uani
O2B 0.5209(7) 0.1210(5) 0.0462(6) 0.046(2) 0.5 Uiso
O2B' 0.5190(8) 0.1014(6) 0.0751(7) 0.064(3) 0.5 Uiso
C3B 0.3124(4) 0.1665(3) 0.0614(3) 0.038(1) 1 Uani
N3B 0.2296(3) 0.1983(2) 0.1184(2) 0.035(1) 1 Uani
O3B 0.2624(3) 0.2379(3) 0.1977(2) 0.053(1) 1 Uani
C4B 0.2486(4) 0.1260(3) -0.0285(3) 0.039(1) 1 Uani
O4B 0.1290(3) 0.1251(2) -0.0427(2) 0.041(1) 1 Uani
C5B 0.3165(5) 0.0856(4) -0.1053(4) 0.055(2) 1 Uani
H51B 0.3668(5) 0.1358(4) -0.1273(4) 0.098(6) 1 Uiso
H52B 0.2571(5) 0.0616(4) -0.1596(4) 0.098(6) 1 Uiso
H53B 0.3712(5) 0.0343(4) -0.0776(4) 0.098(6) 1 Uiso
C1C -0.0874(7) 0.4996(4) -0.2117(4) 0.071(2) 1 Uani
H11C -0.0049(7) 0.5195(4) -0.2231(4) 0.098(6) 1 Uiso
H12C -0.1202(7) 0.5462(4) -0.1712(4) 0.098(6) 1 Uiso
H13C -0.1441(7) 0.4944(4) -0.2729(4) 0.098(6) 1 Uiso
O1C -0.0497(3) 0.4156(3) -0.1514(3) 0.058(1) 1 Uani
C2C -0.1408(4) 0.3764(3) -0.1092(3) 0.043(1) 1 Uani
O2C -0.2485(4) 0.4048(3) -0.1185(3) 0.062(1) 1 Uani
C3C -0.0939(4) 0.2908(3) -0.0490(3) 0.038(1) 1 Uani
N3C 0.0218(3) 0.2874(2) 0.0078(3) 0.037(1) 1 Uani
O3C 0.0970(3) 0.3558(2) 0.0185(2) 0.052(1) 1 Uani
C4C -0.1654(4) 0.2045(4) -0.0430(3) 0.038(1) 1 Uani
O4C -0.1130(3) 0.1365(2) 0.0075(2) 0.040(1) 1 Uani
C5C -0.2981(5) 0.1901(5) -0.0950(4) 0.054(2) 1 Uani
H51C -0.3104(5) 0.1991(5) -0.1645(4) 0.098(6) 1 Uiso
H52C -0.3445(5) 0.2385(5) -0.0662(4) 0.098(6) 1 Uiso
H53C -0.3285(5) 0.1275(5) -0.0806(4) 0.098(6) 1 Uiso
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1A H11A 0.96000 . no
C1A H12A 0.96000 . no
C1A H13A 0.96000 . no
C1A' H14A 0.96000 . no
C1A' H15A 0.96000 . no
C1A' H16A 0.96000 . no
C1A O1A 1.44(2) . no
C1A' O1A' 1.43(2) . no
O1A C2A 1.361(8) . no
O1A' C2A 1.337(9) . no
C2A O2A 1.19(1) . no
C2A O2A' 1.20(1) . no
C2A C3A 1.486(7) . no
Co N3A 1.895(4) . yes
C3A N3A 1.349(6) . no
N3A O3A 1.243(5) . no
C3A C4A 1.433(6) . no
Co O4A 1.916(3) . yes
C4A O4A 1.256(6) . no
C4A C5A 1.489(6) . no
C5A H51A 0.96000 . no
C5A H52A 0.96000 . no
C5A H53A 0.96000 . no
C1B H11B 0.96000 . no
C1B H12B 0.96000 . no
C1B H13B 0.96000 . no
C1B' H14B 0.96000 . no
C1B' H15B 0.96000 . no
C1B' H16B 0.96000 . no
C1B O1B 1.46(1) . no
C1B' O1B' 1.46(1) . no
O1B C2B 1.350(8) . no
O1B' C2B 1.335(8) . no
C2B O2B 1.214(9) . no
C2B O2B' 1.21(1) . no
C2B C3B 1.480(6) . no
Co N3B 1.889(3) . yes
C3B N3B 1.354(6) . no
N3B O3B 1.229(5) . no
C3B C4B 1.434(6) . no
Co O4B 1.914(3) . yes
C4B O4B 1.257(5) . no
C4B C5B 1.494(7) . no
C5B H51B 0.96000 . no
C5B H52B 0.96000 . no
C5B H53B 0.96000 . no
C1C H11C 0.96000 . no
C1C H12C 0.96000 . no
C1C H13C 0.96000 . no
C1C O1C 1.453(7) . no
O1C C2C 1.330(6) . no
C2C O2C 1.199(6) . no
C2C C3C 1.492(6) . no
Co N3C 1.879(3) . yes
C3C N3C 1.348(5) . no
N3C O3C 1.237(5) . no
C3C C4C 1.431(7) . no
Co O4C 1.929(3) . yes
C4C O4C 1.251(5) . no
C4C C5C 1.491(6) . no
C5C H51C 0.96000 . no
C5C H52C 0.96000 . no
C5C H53C 0.96000 . no
|
1101121.cif | #------------------------------------------------------------------------------
#$Date: 2016-01-23 21:16:27 +0200 (Sat, 23 Jan 2016) $
#$Revision: 174850 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/11/1101121.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101121
loop_
_publ_author_name
'Raj Pal Sharma'
'Rajni Sharma'
'Ritu Bala'
'Juan M. Salas'
'Miguel Quir\'os'
_publ_section_title
;
Synthesis, spectroscopic characterisation and X-ray structure
of trans-[Co(en)~2~(NO~2~)~2~]~2~(Cr~2~O~7~)
;
_journal_issue 10
_journal_name_full 'Journal of Chemical Cristallography'
_journal_page_first 769
_journal_page_last 775
_journal_paper_doi 10.1007/s10870-005-3886-9
_journal_volume 35
_journal_year 2005
_chemical_formula_sum 'C8 H32 Co2 Cr2 N12 O15'
_chemical_formula_weight 758.32
_space_group_IT_number 43
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_Hall 'F 2 -2d'
_symmetry_space_group_name_H-M 'F d d 2'
_cell_angle_alpha 90.00
_cell_angle_beta 90.00
_cell_angle_gamma 90.00
_cell_formula_units_Z 8
_cell_length_a 24.778(2)
_cell_length_b 30.457(2)
_cell_length_c 6.5364(5)
_cell_measurement_temperature 298(2)
_cell_volume 4932.8(7)
_diffrn_ambient_temperature 298(2)
_exptl_crystal_density_diffrn 2.042
_cod_duplicate_entry 1500012
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' tag value 'orthorrombic' was replaced with
'orthorhombic' value.
Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana
;
_cod_database_code 1101121
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co 0.44299(3) 0.36255(3) 0.37586(13) 0.0228(2) Uani 1 1 d . . .
N1N N 0.4014(2) 0.3803(2) 0.6120(10) 0.0411(15) Uani 1 1 d . . .
O1N O 0.4223(2) 0.3816(2) 0.7777(10) 0.0570(16) Uani 1 1 d . . .
O2N O 0.3558(3) 0.3908(5) 0.5990(10) 0.137(5) Uani 1 1 d . . .
N2N N 0.4828(2) 0.3423(2) 0.1365(10) 0.0364(13) Uani 1 1 d . . .
O3N O 0.5169(2) 0.3649(3) 0.0559(11) 0.0654(19) Uani 1 1 d . . .
O4N O 0.4719(4) 0.3063(2) 0.0600(10) 0.077(2) Uani 1 1 d . . .
N1 N 0.5027(2) 0.34451(18) 0.5515(9) 0.0274(11) Uani 1 1 d . . .
H11 H 0.5341 0.3546 0.5007 0.033 Uiso 1 1 d R . .
H12 H 0.4982 0.3558 0.6777 0.033 Uiso 1 1 d R . .
C1 C 0.5040(3) 0.2960(2) 0.5623(11) 0.0334(14) Uani 1 1 d . . .
H13 H 0.5245 0.2865 0.6808 0.040 Uiso 1 1 d R . .
H14 H 0.5210 0.2841 0.4407 0.040 Uiso 1 1 d R . .
C2 C 0.4477(3) 0.2801(3) 0.5769(12) 0.0377(16) Uani 1 1 d . . .
H21 H 0.4463 0.2487 0.5536 0.045 Uiso 1 1 d R . .
H22 H 0.4333 0.2861 0.7120 0.045 Uiso 1 1 d R . .
N2 N 0.4154(2) 0.3036(2) 0.4184(9) 0.0383(14) Uani 1 1 d . . .
H23 H 0.3807 0.3050 0.4580 0.046 Uiso 1 1 d R . .
H24 H 0.4168 0.2886 0.2999 0.046 Uiso 1 1 d R . .
N3 N 0.3842(2) 0.3810(2) 0.1951(8) 0.0303(12) Uani 1 1 d . . .
H31 H 0.3877 0.3680 0.0721 0.036 Uiso 1 1 d R . .
H32 H 0.3523 0.3729 0.2490 0.036 Uiso 1 1 d R . .
C3 C 0.4417(4) 0.4436(3) 0.1712(19) 0.060(3) Uani 1 1 d . . .
H33 H 0.4433 0.4752 0.1891 0.072 Uiso 1 1 d R . .
H34 H 0.4584 0.4363 0.0414 0.072 Uiso 1 1 d R . .
C4 C 0.3859(3) 0.4290(3) 0.1724(14) 0.047(2) Uani 1 1 d . . .
H41 H 0.3686 0.4375 0.0452 0.056 Uiso 1 1 d R . .
H42 H 0.3666 0.4429 0.2843 0.056 Uiso 1 1 d R . .
N4 N 0.4708(2) 0.4213(2) 0.3417(11) 0.0416(15) Uani 1 1 d . . .
H43 H 0.4664 0.4366 0.4584 0.050 Uiso 1 1 d R . .
H44 H 0.5063 0.4202 0.3134 0.050 Uiso 1 1 d R . .
Cr Cr 0.56056(6) 0.47649(5) 0.6988(2) 0.0570(5) Uani 1 1 d D . .
O1D O 0.4845(5) 0.4789(4) 0.679(2) 0.058(3) Uiso 0.50 1 d P . .
O2D O 0.5750(4) 0.4367(3) 0.5491(15) 0.045(2) Uiso 0.50 1 d PD . .
O3D O 0.5655(4) 0.4571(3) 0.9359(11) 0.041(2) Uiso 0.50 1 d PD . .
O4D O 0.5915(6) 0.5204(3) 0.674(2) 0.084(5) Uiso 0.50 1 d PD . .
O2D' O 0.5752(6) 0.4697(5) 0.4491(13) 0.076(4) Uiso 0.50 1 d PD . .
O3D' O 0.5430(9) 0.4306(5) 0.786(3) 0.126(8) Uiso 0.50 1 d PD . .
O4D' O 0.6170(4) 0.4956(4) 0.792(2) 0.069(4) Uiso 0.50 1 d PD . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co 0.0143(3) 0.0335(4) 0.0205(3) -0.0039(3) 0.0022(3) 0.0000(3)
N1N 0.026(3) 0.076(5) 0.022(3) -0.008(3) -0.001(3) 0.008(3)
O1N 0.045(3) 0.088(5) 0.039(3) -0.021(3) 0.001(3) 0.014(3)
O2N 0.045(4) 0.341(16) 0.026(4) -0.012(5) 0.011(3) 0.083(7)
N2N 0.027(3) 0.058(4) 0.024(3) 0.012(3) -0.003(3) 0.014(3)
O3N 0.032(3) 0.109(6) 0.056(4) 0.016(4) 0.016(3) 0.008(3)
O4N 0.143(7) 0.049(4) 0.040(3) -0.022(3) 0.009(4) 0.024(4)
N1 0.017(2) 0.036(3) 0.029(3) -0.006(2) 0.002(2) 0.002(2)
C1 0.035(4) 0.036(3) 0.029(3) -0.003(3) 0.001(3) 0.005(3)
C2 0.037(4) 0.040(4) 0.036(4) 0.001(3) -0.008(3) -0.009(3)
N2 0.033(3) 0.048(3) 0.034(3) 0.008(3) -0.007(2) -0.015(3)
N3 0.021(3) 0.050(3) 0.020(2) -0.003(2) 0.0021(19) 0.002(2)
C3 0.053(5) 0.042(4) 0.086(8) 0.017(5) -0.022(5) -0.001(3)
C4 0.037(4) 0.049(4) 0.055(5) 0.000(4) -0.011(4) 0.015(3)
N4 0.034(3) 0.036(3) 0.055(4) 0.000(3) -0.010(3) -0.003(2)
Cr 0.0529(9) 0.0485(8) 0.0698(10) -0.0171(7) -0.0245(7) 0.0165(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co N4 1.930(6) . ?
Co N1N 1.933(6) . ?
Co N2 1.940(6) . ?
Co N2N 1.949(6) . ?
Co N1 1.952(5) . ?
Co N3 1.958(6) . ?
N1N O2N 1.175(8) . ?
N1N O1N 1.202(9) . ?
N2N O3N 1.210(9) . ?
N2N O4N 1.237(9) . ?
N1 C1 1.481(9) . ?
C1 C2 1.478(10) . ?
C2 N2 1.493(9) . ?
N3 C4 1.472(10) . ?
C3 C4 1.451(11) . ?
C3 N4 1.491(11) . ?
Cr O4D 1.549(8) . ?
Cr O3D' 1.571(9) . ?
Cr O2D 1.597(7) . ?
Cr O4D' 1.633(8) . ?
Cr O3D 1.663(7) . ?
Cr O2D' 1.684(8) . ?
Cr O1D 1.765(13) 2_665 ?
Cr O1D 1.889(13) . ?
|
1101122.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/11/1101122.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101122
loop_
_publ_author_name
'Francisco Hueso-Ure\~na'
'Sonia B. Jim\'enez-Pulido'
'Miguel N. Moreno-Carretero'
'Miguel Quir\'os'
'Juan M. Salas'
_publ_section_title
;
Synthesis and structural studies on metal nitrate complexes with
1,3-dimethyllumazine and 1,3,6,7-tetramethyllumazine: crystal
structure of two new cobalt(II) and copper(II)
three-dimensionally hydrogen-bonded complexes and a cadmium(II)
complex with unusual geometry
;
_journal_name_full 'Inorganica Chimica Acta'
_journal_page_first 103
_journal_page_last 110
_journal_paper_doi 10.1016/S0020-1693(97)06134-3
_journal_volume 277
_journal_year 1998
_chemical_formula_sum 'C16 H24 Co N10 O14'
_chemical_formula_weight 639.38
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-P 2yn'
_symmetry_space_group_name_H-M 'P 1 21/n 1'
_cell_angle_alpha 90.00
_cell_angle_beta 94.890(10)
_cell_angle_gamma 90.00
_cell_formula_units_Z 2
_cell_length_a 8.7460(10)
_cell_length_b 13.584(2)
_cell_length_c 10.9970(10)
_cell_measurement_temperature 293(2)
_cell_volume 1301.8(3)
_diffrn_ambient_temperature 293(2)
_exptl_crystal_density_diffrn 1.631
_refine_ls_R_factor_obs 0.0573
_refine_ls_wR_factor_obs 0.1135
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_database_code 1101122
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co 0.0383(3) 0.0390(3) 0.0488(4) -0.0016(4) 0.0089(3) 0.0041(3)
N1 0.056(2) 0.049(2) 0.061(2) -0.010(2) 0.008(2) 0.017(2)
C1 0.091(4) 0.051(3) 0.107(4) -0.016(3) 0.015(3) 0.024(3)
C1A 0.055(2) 0.042(2) 0.043(2) -0.001(2) 0.001(2) 0.005(2)
C2 0.048(2) 0.068(3) 0.053(2) -0.010(2) 0.002(2) 0.013(2)
O2 0.057(2) 0.093(3) 0.105(3) -0.020(2) 0.028(2) 0.021(2)
N3 0.038(2) 0.058(2) 0.052(2) -0.009(2) 0.0056(14) 0.0034(14)
C3 0.051(2) 0.075(3) 0.083(3) -0.011(3) 0.024(2) -0.012(2)
C4 0.038(2) 0.047(2) 0.042(2) -0.003(2) 0.0040(15) 0.003(2)
O4 0.0439(14) 0.046(2) 0.063(2) -0.0035(13) 0.0117(12) -0.0006(11)
C4A 0.039(2) 0.041(2) 0.039(2) 0.000(2) 0.0024(15) 0.003(2)
N5 0.044(2) 0.045(2) 0.045(2) -0.002(2) 0.0023(14) 0.0015(13)
C6 0.052(2) 0.052(2) 0.055(2) 0.004(2) 0.011(2) -0.005(2)
C7 0.065(3) 0.053(2) 0.059(3) 0.005(2) 0.006(2) -0.010(2)
N8 0.070(2) 0.044(2) 0.063(2) 0.003(2) 0.002(2) -0.001(2)
N1N 0.064(2) 0.058(2) 0.051(2) -0.008(2) 0.004(2) 0.002(2)
O1N 0.063(2) 0.080(2) 0.100(3) -0.030(2) 0.017(2) 0.000(2)
O2N 0.102(3) 0.057(2) 0.114(3) -0.018(2) 0.025(2) 0.008(2)
O3N 0.071(2) 0.077(2) 0.104(3) -0.013(2) 0.021(2) -0.016(2)
O1W 0.059(2) 0.055(2) 0.054(2) -0.0053(14) 0.0007(13) 0.0116(14)
O2W 0.050(2) 0.068(2) 0.114(3) 0.021(2) 0.006(2) 0.009(2)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Co Co 0.5000 0.5000 0.5000 0.0418(2) Uani 1 d S .
N1 N 0.8319(4) 0.1944(2) 0.4024(3) 0.0551(9) Uani 1 d . .
C1 C 0.8758(6) 0.0906(3) 0.3859(5) 0.082(2) Uani 1 d . .
H11 H 0.8181(30) 0.0492(4) 0.4360(25) 0.108(6) Uiso 1 d R .
H12 H 0.9834(10) 0.0828(6) 0.4092(31) 0.108(6) Uiso 1 d R .
H13 H 0.8546(38) 0.0723(8) 0.3019(8) 0.108(6) Uiso 1 d R .
C1A C 0.6939(4) 0.2174(3) 0.4473(3) 0.0465(9) Uani 1 d . .
C2 C 0.9310(5) 0.2669(3) 0.3678(4) 0.0567(11) Uani 1 d . .
O2 O 1.0521(4) 0.2466(3) 0.3265(3) 0.0837(11) Uani 1 d . .
N3 N 0.8894(3) 0.3648(2) 0.3815(3) 0.0492(8) Uani 1 d . .
C3 C 0.9950(5) 0.4395(4) 0.3413(4) 0.0687(13) Uani 1 d . .
H31 H 1.0905(15) 0.4361(17) 0.3911(20) 0.108(6) Uiso 1 d R .
H32 H 0.9507(18) 0.5036(4) 0.3485(30) 0.108(6) Uiso 1 d R .
H33 H 1.0130(31) 0.4276(15) 0.2576(10) 0.108(6) Uiso 1 d R .
C4 C 0.7551(4) 0.3937(3) 0.4250(3) 0.0422(8) Uani 1 d . .
O4 O 0.7199(3) 0.4810(2) 0.4332(2) 0.0508(7) Uani 1 d . .
C4A C 0.6565(4) 0.3155(3) 0.4605(3) 0.0401(8) Uani 1 d . .
N5 N 0.5227(3) 0.3426(2) 0.5039(3) 0.0449(7) Uani 1 d . .
C6 C 0.4294(5) 0.2718(3) 0.5332(4) 0.0525(10) Uani 1 d . .
H6 H 0.3365(5) 0.2874(3) 0.5637(4) 0.108(6) Uiso 1 d R .
C7 C 0.4698(5) 0.1735(3) 0.5184(4) 0.0592(11) Uani 1 d . .
H7 H 0.4008(5) 0.1253(3) 0.5386(4) 0.108(6) Uiso 1 d R .
N8 N 0.6012(4) 0.1446(2) 0.4770(3) 0.0591(9) Uani 1 d . .
N1N N 0.5430(4) 0.2888(3) 0.1663(3) 0.0580(9) Uani 1 d . .
O1N O 0.4159(4) 0.3167(2) 0.1987(3) 0.0804(10) Uani 1 d . .
O2N O 0.5595(4) 0.2010(3) 0.1423(4) 0.0902(12) Uani 1 d . .
O3N O 0.6480(4) 0.3479(3) 0.1615(3) 0.0830(10) Uani 1 d . .
O1W O 0.3979(3) 0.4854(2) 0.3291(3) 0.0565(7) Uani 1 d D .
H11W H 0.3965(64) 0.4343(24) 0.2839(41) 0.108(6) Uiso 1 d D .
H12W H 0.3382(56) 0.5297(28) 0.2981(46) 0.108(6) Uiso 1 d D .
O2W O 0.2119(3) 0.6230(2) 0.2384(4) 0.0774(10) Uani 1 d D .
H21W H 0.2690(51) 0.6709(28) 0.2167(52) 0.108(6) Uiso 1 d D .
H22W H 0.1360(44) 0.6477(35) 0.2720(50) 0.108(6) Uiso 1 d D .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co O1W 2.020(3) 3_666 ?
Co O1W 2.020(3) . ?
Co O4 2.132(2) . ?
Co O4 2.132(2) 3_666 ?
Co N5 2.147(3) 3_666 ?
Co N5 2.147(3) . ?
N1 C1A 1.379(5) . ?
N1 C2 1.386(6) . ?
N1 C1 1.477(5) . ?
C1A N8 1.337(5) . ?
C1A C4A 1.382(5) . ?
C2 O2 1.219(5) . ?
C2 N3 1.390(5) . ?
O2 H21W 1.96(2) 2_645 ?
O2 O2W 2.800(4) 2_645 ?
N3 C4 1.364(4) . ?
N3 C3 1.465(5) . ?
C4 O4 1.230(4) . ?
C4 C4A 1.444(5) . ?
C4A N5 1.352(4) . ?
N5 C6 1.320(5) . ?
C6 C7 1.394(6) . ?
C7 N8 1.331(5) . ?
N1N O3N 1.224(4) . ?
N1N O2N 1.233(5) . ?
N1N O1N 1.254(4) . ?
O1N H11W 1.87(2) . ?
O1N O1W 2.715(4) . ?
O2N H22W 2.15(2) 2_545 ?
O2N O2W 3.002(5) 2_545 ?
O1W O2W 2.619(4) . ?
|
1101123.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/11/1101123.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101123
loop_
_publ_author_name
'Francisco Hueso-Ure\~na'
'Sonia B. Jim\'enez-Pulido'
'Miguel N. Moreno-Carretero'
'Miguel Quir\'os'
'Juan M. Salas'
_publ_section_title
;
Synthesis and structural studies on 1:1 metal complexes with
1,3-dimethyllumazine and 1,3,6,7-tetramethyllumazine. Crystal
structure of two dichloro copper(II) and mercury(II) compounds
and a polymeric chloro-nitrato bridged-mercury(II) complex.
;
_journal_name_full Polyhedron
_journal_page_first 3409
_journal_page_last 3418
_journal_paper_doi 10.1016/S0277-5387(98)00122-3
_journal_volume 17
_journal_year 1998
_chemical_formula_sum 'C10 H16 Cl2 Cu N4 O4'
_chemical_formula_weight 390.71
_space_group_IT_number 61
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_Hall '-P 2ac 2ab'
_symmetry_space_group_name_H-M 'P b c a'
_cell_angle_alpha 90.00
_cell_angle_beta 90.00
_cell_angle_gamma 90.00
_cell_formula_units_Z 8
_cell_length_a 14.0450(10)
_cell_length_b 11.7490(7)
_cell_length_c 19.701(2)
_cell_measurement_temperature 293(2)
_cell_volume 3251.0(4)
_diffrn_ambient_temperature 293(2)
_exptl_crystal_density_diffrn 1.597
_refine_ls_R_factor_obs 0.0415
_refine_ls_wR_factor_obs 0.0967
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
;
_cod_database_code 1101123
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu 0.0434(3) 0.0302(3) 0.0426(3) -0.0042(2) -0.0030(2) -0.0006(2)
Cl1 0.0498(6) 0.0384(6) 0.0602(7) 0.0072(5) -0.0074(5) -0.0001(5)
Cl2 0.0720(8) 0.0410(6) 0.0487(6) 0.0025(5) -0.0090(6) -0.0011(6)
N1 0.043(2) 0.050(2) 0.036(2) -0.008(2) 0.003(2) -0.005(2)
C1 0.069(3) 0.066(3) 0.053(3) -0.026(3) 0.011(3) -0.015(3)
C1A 0.043(2) 0.039(2) 0.033(2) 0.002(2) -0.003(2) 0.001(2)
C2 0.051(3) 0.051(3) 0.036(2) -0.004(2) 0.005(2) 0.000(2)
O2 0.060(2) 0.084(3) 0.060(2) -0.026(2) 0.020(2) -0.009(2)
N3 0.041(2) 0.047(2) 0.036(2) -0.002(2) 0.007(2) -0.006(2)
C3 0.051(3) 0.064(3) 0.061(3) -0.007(3) 0.015(2) -0.014(2)
C4 0.039(2) 0.037(2) 0.038(2) 0.004(2) 0.001(2) 0.003(2)
O4 0.043(2) 0.047(2) 0.049(2) -0.011(2) 0.0018(14) -0.0067(14)
C4A 0.037(2) 0.035(2) 0.032(2) 0.001(2) 0.000(2) 0.001(2)
N5 0.039(2) 0.032(2) 0.033(2) 0.0002(14) 0.0020(15) 0.0004(15)
C6 0.035(2) 0.035(2) 0.042(2) 0.001(2) 0.000(2) 0.000(2)
C61 0.047(3) 0.045(3) 0.061(3) -0.009(2) 0.011(2) -0.007(2)
C7 0.039(2) 0.040(2) 0.042(2) 0.002(2) -0.002(2) -0.001(2)
C71 0.049(3) 0.053(3) 0.066(3) -0.013(3) 0.004(2) -0.011(2)
N8 0.040(2) 0.041(2) 0.040(2) -0.002(2) -0.006(2) -0.003(2)
O1W 0.082(3) 0.033(2) 0.095(3) -0.010(2) -0.044(2) 0.003(2)
O2W 0.063(2) 0.108(4) 0.076(3) 0.029(3) -0.004(2) -0.008(3)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Cu Cu 0.27716(4) 0.07978(4) -0.23434(3) 0.0387(2) Uani 1 d . .
Cl1 Cl 0.36499(8) -0.05462(9) -0.18047(6) 0.0495(3) Uani 1 d . .
Cl2 Cl 0.25613(9) 0.20382(10) -0.32076(6) 0.0539(3) Uani 1 d . .
N1 N 0.2425(2) 0.3605(3) -0.0302(2) 0.0430(9) Uani 1 d . .
C1 C 0.2690(4) 0.4548(5) 0.0147(3) 0.0626(14) Uani 1 d . .
H11 H 0.3321(10) 0.4800(19) 0.0036(11) 0.075 Uiso 1 d R .
H12 H 0.2674(22) 0.4294(8) 0.0610(3) 0.075 Uiso 1 d R .
H13 H 0.2250(14) 0.5166(11) 0.0088(12) 0.075 Uiso 1 d R .
C1A C 0.3052(3) 0.3227(3) -0.0796(2) 0.0381(10) Uani 1 d . .
C2 C 0.1519(3) 0.3187(4) -0.0250(2) 0.0459(11) Uani 1 d . .
O2 O 0.0951(2) 0.3533(3) 0.0166(2) 0.0679(10) Uani 1 d . .
N3 N 0.1255(2) 0.2304(3) -0.0690(2) 0.0415(8) Uani 1 d . .
C3 C 0.0260(3) 0.1903(5) -0.0649(3) 0.0584(13) Uani 1 d . .
H31 H -0.0166(3) 0.2538(6) -0.0695(16) 0.070 Uiso 1 d R .
H32 H 0.0157(7) 0.1543(24) -0.0217(7) 0.070 Uiso 1 d R .
H33 H 0.0141(7) 0.1365(21) -0.1006(11) 0.070 Uiso 1 d R .
C4 C 0.1818(3) 0.1893(4) -0.1210(2) 0.0381(10) Uani 1 d . .
O4 O 0.1544(2) 0.1152(3) -0.1605(2) 0.0463(7) Uani 1 d . .
C4A C 0.2770(3) 0.2385(3) -0.1242(2) 0.0347(9) Uani 1 d . .
N5 N 0.3348(2) 0.2031(3) -0.1743(2) 0.0345(7) Uani 1 d . .
C6 C 0.4209(3) 0.2493(4) -0.1800(2) 0.0374(9) Uani 1 d . .
C61 C 0.4848(3) 0.2115(4) -0.2357(2) 0.0513(12) Uani 1 d . .
H611 H 0.5433(9) 0.1834(24) -0.2169(3) 0.062 Uiso 1 d R .
H612 H 0.4981(17) 0.2747(7) -0.2651(9) 0.062 Uiso 1 d R .
H613 H 0.4544(9) 0.1521(18) -0.2612(10) 0.062 Uiso 1 d R .
C7 C 0.4490(3) 0.3336(4) -0.1325(2) 0.0405(10) Uani 1 d . .
C71 C 0.5457(3) 0.3856(4) -0.1362(3) 0.0562(13) Uani 1 d . .
H711 H 0.5492(8) 0.4339(21) -0.1755(9) 0.067 Uiso 1 d R .
H712 H 0.5930(4) 0.3268(5) -0.1396(16) 0.067 Uiso 1 d R .
H713 H 0.5571(9) 0.4300(22) -0.0961(8) 0.067 Uiso 1 d R .
N8 N 0.3923(2) 0.3691(3) -0.0829(2) 0.0401(8) Uani 1 d . .
O1W O 0.2044(3) -0.0390(3) -0.2800(2) 0.0700(11) Uani 1 d D .
H11W H 0.1581(30) -0.0247(45) -0.3102(23) 0.084 Uiso 1 d D .
H12W H 0.2266(37) -0.1039(27) -0.2899(27) 0.084 Uiso 1 d D .
O2W O 0.0754(3) -0.0152(4) -0.3769(2) 0.0823(13) Uani 1 d D .
H22W H 0.0173(21) -0.0135(57) -0.3624(29) 0.099 Uiso 1 d D .
H21W H 0.0816(40) 0.0283(47) -0.4118(22) 0.099 Uiso 1 d D .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu O1W 1.950(3) . ?
Cu N5 2.038(3) . ?
Cu Cl2 2.2605(13) . ?
Cu Cl1 2.2675(12) . ?
Cu O4 2.294(3) . ?
Cl1 H22W 2.35(2) 6_655 ?
Cl2 H12W 2.35(3) 8_665 ?
N1 C2 1.368(6) . ?
N1 C1A 1.386(5) . ?
N1 C1 1.465(6) . ?
C1A N8 1.341(5) . ?
C1A C4A 1.380(6) . ?
C2 O2 1.214(5) . ?
C2 N3 1.402(5) . ?
O2 H21W 1.99(2) 7_566 ?
N3 C4 1.381(5) . ?
N3 C3 1.478(5) . ?
C4 O4 1.229(5) . ?
C4 C4A 1.458(6) . ?
C4A N5 1.344(5) . ?
N5 C6 1.330(5) . ?
C6 C7 1.419(6) . ?
C6 C61 1.486(6) . ?
C7 N8 1.328(5) . ?
C7 C71 1.491(6) . ?
O1W O2W 2.648(5) . ?
O1W Cl2 3.175(4) 8_655 ?
O2W O2 2.844(5) 7_565 ?
O2W Cl1 3.198(4) 6 ?
|
1101124.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/11/1101124.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101124
loop_
_publ_author_name
'Francisco Hueso-Ure\~na'
'Sonia B. Jim\'enez-Pulido'
'Miguel N. Moreno-Carretero'
'Miguel Quir\'os'
'Juan M. Salas'
_publ_section_title
;
Synthesis and structural studies on metal nitrate complexes with
1,3-dimethyllumazine and 1,3,6,7-tetramethyllumazine: crystal
structure of two new cobalt(II) and copper(II)
three-dimensionally hydrogen-bonded complexes and a cadmium(II)
complex with unusual geometry
;
_journal_name_full 'Inorganica Chimica Acta'
_journal_page_first 103
_journal_page_last 110
_journal_paper_doi 10.1016/S0020-1693(97)06134-3
_journal_volume 277
_journal_year 1998
_chemical_formula_sum 'C20 H32 Cu N10 O14'
_chemical_formula_weight 700.10
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-P 2yn'
_symmetry_space_group_name_H-M 'P 1 21/n 1'
_cell_angle_alpha 90.00
_cell_angle_beta 98.124(5)
_cell_angle_gamma 90.00
_cell_formula_units_Z 2
_cell_length_a 8.9929(7)
_cell_length_b 14.0574(9)
_cell_length_c 11.9242(7)
_cell_measurement_temperature 293(2)
_cell_volume 1492.3(2)
_diffrn_ambient_temperature 293(2)
_exptl_crystal_density_diffrn 1.558
_refine_ls_R_factor_obs 0.0389
_refine_ls_wR_factor_obs 0.1007
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_database_code 1101124
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu 0.0477(3) 0.0326(2) 0.0588(3) -0.0025(2) 0.0105(2) 0.0042(2)
N1 0.0542(13) 0.0511(13) 0.106(2) -0.0226(13) 0.0250(13) 0.0066(11)
C1 0.086(2) 0.057(2) 0.157(4) -0.033(2) 0.038(2) 0.013(2)
C1A 0.0503(14) 0.0460(14) 0.066(2) -0.0097(12) 0.0072(12) 0.0044(11)
C2 0.055(2) 0.065(2) 0.109(3) -0.032(2) 0.023(2) 0.0000(14)
O2 0.0709(15) 0.092(2) 0.196(3) -0.058(2) 0.068(2) -0.0081(13)
N3 0.0455(12) 0.0573(13) 0.081(2) -0.0154(12) 0.0155(11) -0.0058(10)
C3 0.063(2) 0.075(2) 0.110(3) -0.021(2) 0.031(2) -0.019(2)
C4 0.0471(13) 0.0478(14) 0.064(2) -0.0107(12) 0.0080(11) 0.0014(11)
O4 0.0602(12) 0.0431(10) 0.103(2) -0.0113(10) 0.0241(11) -0.0028(8)
C4A 0.0447(13) 0.0405(12) 0.0576(14) -0.0073(11) 0.0054(11) 0.0053(10)
N5 0.0498(12) 0.0380(11) 0.0542(12) -0.0021(8) 0.0085(9) 0.0049(8)
C6 0.0547(14) 0.0403(13) 0.0616(15) 0.0035(11) 0.0132(11) 0.0056(12)
C61 0.085(2) 0.046(2) 0.141(3) 0.005(2) 0.061(2) 0.004(2)
C7 0.064(2) 0.0389(13) 0.068(2) 0.0032(11) 0.0131(13) 0.0041(12)
C71 0.091(2) 0.0416(15) 0.125(3) 0.005(2) 0.045(2) -0.002(2)
N8 0.0632(14) 0.0389(12) 0.083(2) -0.0038(10) 0.0168(12) 0.0054(10)
N1N 0.076(2) 0.075(2) 0.0658(15) -0.0145(13) 0.0231(13) -0.0152(15)
O1N 0.084(2) 0.082(2) 0.141(2) -0.045(2) 0.044(2) -0.0158(13)
O2N 0.101(2) 0.092(2) 0.136(2) -0.053(2) 0.059(2) -0.0215(15)
O3N 0.117(2) 0.097(2) 0.135(3) -0.019(2) 0.055(2) -0.046(2)
O1W 0.099(2) 0.0486(11) 0.0662(12) -0.0090(9) -0.0092(11) 0.0189(11)
O2W 0.0705(14) 0.0692(14) 0.102(2) 0.0250(13) 0.0196(12) 0.0149(11)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Cu Cu 0.5000 0.5000 0.5000 0.0461(2) Uani 1 d S .
N1 N 0.8156(3) 0.2033(2) 0.3817(2) 0.0690(7) Uani 1 d . .
C1 C 0.8568(5) 0.1020(3) 0.3701(5) 0.0980(13) Uani 1 d G .
H11 H 0.7753(30) 0.0624(25) 0.3422(27) 0.127(4) Uiso 1 d G .
H12 H 0.8921(34) 0.0785(25) 0.4346(14) 0.127(4) Uiso 1 d G .
H13 H 0.9055(31) 0.1054(29) 0.3121(17) 0.127(4) Uiso 1 d G .
C1A C 0.6859(3) 0.2271(2) 0.4249(2) 0.0543(6) Uani 1 d . .
C2 C 0.9146(3) 0.2701(2) 0.3563(3) 0.0753(9) Uani 1 d . .
O2 O 1.0283(3) 0.2497(2) 0.3177(3) 0.1149(11) Uani 1 d . .
N3 N 0.8795(2) 0.3656(2) 0.3733(2) 0.0606(6) Uani 1 d . .
C3 C 0.9846(4) 0.4383(3) 0.3409(3) 0.0805(10) Uani 1 d G .
H31 H 1.0387(33) 0.4176(25) 0.2904(20) 0.127(4) Uiso 1 d G .
H32 H 1.0467(31) 0.4503(26) 0.4010(18) 0.127(4) Uiso 1 d G .
H33 H 0.9379(41) 0.4968(15) 0.3238(30) 0.127(4) Uiso 1 d G .
C4 C 0.7558(3) 0.3956(2) 0.4166(2) 0.0529(6) Uani 1 d . .
O4 O 0.7329(2) 0.47977(14) 0.4336(2) 0.0676(6) Uani 1 d . .
C4A C 0.6547(3) 0.3215(2) 0.4427(2) 0.0478(6) Uani 1 d . .
N5 N 0.5291(2) 0.34725(14) 0.4852(2) 0.0472(5) Uani 1 d . .
C6 C 0.4365(3) 0.2791(2) 0.5082(2) 0.0517(6) Uani 1 d . .
C61 C 0.2977(4) 0.3042(2) 0.5557(4) 0.0865(11) Uani 1 d G .
H611 H 0.2941(43) 0.3598(8) 0.5790(26) 0.127(4) Uiso 1 d G .
H612 H 0.2894(42) 0.2655(18) 0.6047(18) 0.127(4) Uiso 1 d G .
H613 H 0.2319(34) 0.2910(24) 0.4937(18) 0.127(4) Uiso 1 d G .
C7 C 0.4702(3) 0.1824(2) 0.4872(2) 0.0566(7) Uani 1 d . .
C71 C 0.3643(4) 0.1050(2) 0.5093(4) 0.0831(10) Uani 1 d G .
H711 H 0.3650(45) 0.0514(14) 0.4641(22) 0.127(4) Uiso 1 d G .
H712 H 0.2769(10) 0.1144(26) 0.4961(25) 0.127(4) Uiso 1 d G .
H713 H 0.3792(44) 0.0938(24) 0.5896(5) 0.127(4) Uiso 1 d G .
N8 N 0.5933(3) 0.15706(15) 0.4465(2) 0.0610(6) Uani 1 d . .
N1N N 0.4730(3) 0.3220(2) 0.1730(2) 0.0711(7) Uani 1 d . .
O1N O 0.3644(3) 0.3476(2) 0.2171(3) 0.0997(9) Uani 1 d . .
O2N O 0.4725(3) 0.2401(2) 0.1338(3) 0.1057(10) Uani 1 d . .
O3N O 0.5830(4) 0.3740(2) 0.1750(3) 0.1126(10) Uani 1 d . .
O1W O 0.3995(3) 0.50192(13) 0.3485(2) 0.0731(6) Uani 1 d D .
H11W H 0.3958(51) 0.4558(21) 0.3038(30) 0.127(4) Uiso 1 d D .
H12W H 0.3473(45) 0.5486(20) 0.3227(34) 0.127(4) Uiso 1 d D .
O2W O 0.2468(3) 0.6458(2) 0.2656(2) 0.0798(7) Uani 1 d D .
H21W H 0.3121(39) 0.6865(26) 0.2516(40) 0.127(4) Uiso 1 d D .
H22W H 0.1797(38) 0.6730(28) 0.2963(38) 0.127(4) Uiso 1 d D .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu O1W 1.902(2) 3_666 ?
Cu O1W 1.902(2) . ?
Cu N5 2.173(2) . ?
Cu N5 2.173(2) 3_666 ?
Cu O4 2.358(2) . ?
Cu O4 2.358(2) 3_666 ?
N1 C2 1.358(4) . ?
N1 C1A 1.381(3) . ?
N1 C1 1.483(4) . ?
C1A N8 1.338(4) . ?
C1A C4A 1.379(4) . ?
C2 O2 1.213(4) . ?
C2 N3 1.400(4) . ?
O2 H21W 1.97(2) 2_645 ?
O2 O2W 2.789(3) 2_645 ?
N3 C4 1.358(3) . ?
N3 C3 1.480(4) . ?
C4 O4 1.224(3) . ?
C4 C4A 1.445(4) . ?
C4A N5 1.350(3) . ?
N5 C6 1.323(3) . ?
C6 C7 1.423(4) . ?
C6 C61 1.485(4) . ?
C7 N8 1.319(3) . ?
C7 C71 1.494(4) . ?
N1N O1N 1.227(3) . ?
N1N O3N 1.228(3) . ?
N1N O2N 1.242(4) . ?
O1N H11W 1.84(2) . ?
O1N O1W 2.669(3) . ?
O2N H22W 1.94(2) 2_545 ?
O2N O2W 2.785(4) 2_545 ?
O1W O2W 2.563(3) . ?
|
1101125.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/11/1101125.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101125
loop_
_publ_author_name
'Francisco Hueso-Ure\~na'
'Sonia B. Jim\'enez-Pulido'
'Miguel N. Moreno-Carretero'
'Miguel Quir\'os'
'Juan M. Salas'
_publ_section_title
;
Synthesis and structural studies on three-dimensionally
hydrogen-bonded metal perchlorate complexes with
1,3-dimethyllumazine and 1,3,6,7-tetramethyllumazine.
Crystal structure of diaqua-bis(1,3,6,7-tetramethyl-
pteridine-2,4(1H,3H)-dione-O^4^,N^5^) copper(II)
perchlorate dihydrate.
;
_journal_name_full 'Inorganica Chimica Acta'
_journal_page_first 77
_journal_page_last 83
_journal_paper_doi 10.1016/S0020-1693(97)05722-8
_journal_volume 268
_journal_year 1998
_chemical_formula_sum 'C20 H32 Cl2 Cu N8 O16'
_chemical_formula_weight 774.98
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_cell_angle_alpha 90.00
_cell_angle_beta 116.016(10)
_cell_angle_gamma 90.00
_cell_formula_units_Z 2
_cell_length_a 8.7639(12)
_cell_length_b 13.7932(8)
_cell_length_c 14.7922(10)
_cell_measurement_temperature 293(2)
_cell_volume 1606.9(3)
_diffrn_ambient_temperature 293(2)
_exptl_crystal_density_diffrn 1.602
_refine_ls_R_factor_obs 0.0584
_refine_ls_wR_factor_obs 0.1711
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
;
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_database_code 1101125
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu 0.0466(3) 0.0363(3) 0.0402(3) -0.0038(2) 0.0164(2) -0.0028(2)
N1 0.0559(14) 0.0452(13) 0.0538(14) -0.0067(11) 0.0257(12) -0.0102(11)
C1 0.073(2) 0.050(2) 0.082(3) -0.016(2) 0.028(2) -0.020(2)
C1A 0.054(2) 0.0405(13) 0.0410(13) -0.0010(10) 0.0246(12) -0.0064(11)
C2 0.053(2) 0.064(2) 0.061(2) -0.011(2) 0.0280(15) -0.0109(15)
O2 0.0514(14) 0.087(2) 0.121(3) -0.026(2) 0.031(2) -0.0155(14)
N3 0.0475(13) 0.0554(15) 0.0569(15) -0.0049(12) 0.0275(12) 0.0006(11)
C3 0.054(2) 0.069(2) 0.094(3) -0.009(2) 0.035(2) 0.006(2)
C4 0.0494(15) 0.0463(15) 0.0475(14) -0.0049(12) 0.0252(12) -0.0032(12)
O4 0.0591(14) 0.0438(12) 0.084(2) -0.0128(11) 0.0293(13) -0.0017(10)
C4A 0.0478(14) 0.0403(13) 0.0394(12) -0.0023(10) 0.0211(11) -0.0033(11)
N5 0.0477(12) 0.0417(12) 0.0408(11) -0.0001(9) 0.0184(10) -0.0031(9)
C6 0.052(2) 0.0434(15) 0.0490(15) 0.0073(12) 0.0206(13) 0.0041(12)
C61 0.051(2) 0.055(2) 0.091(3) 0.007(2) 0.015(2) 0.005(2)
C7 0.062(2) 0.0437(15) 0.056(2) 0.0070(13) 0.0311(15) 0.0054(13)
C71 0.074(3) 0.048(2) 0.117(4) 0.007(2) 0.044(3) 0.012(2)
N8 0.063(2) 0.0392(12) 0.0584(15) -0.0002(11) 0.0316(13) -0.0023(11)
Cl 0.0621(5) 0.0626(5) 0.0527(4) -0.0120(4) 0.0196(4) 0.0037(4)
O1W 0.106(2) 0.0480(13) 0.0454(12) -0.0058(9) 0.0343(14) -0.0164(13)
O2W 0.067(2) 0.077(2) 0.104(2) 0.033(2) 0.028(2) -0.0037(14)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Cu Cu 0.5000 0.5000 0.5000 0.0420(2) Uani 1 d S .
N1 N 0.0659(4) 0.2048(2) 0.3661(2) 0.0511(6) Uani 1 d . .
C1 C 0.0059(6) 0.1052(3) 0.3370(4) 0.0707(10) Uani 1 d . .
H11 H 0.0998(9) 0.0614(3) 0.3678(18) 0.085 Uiso 1 d R .
H12 H -0.0417(34) 0.0987(6) 0.2652(4) 0.085 Uiso 1 d R .
H13 H -0.0791(27) 0.0901(8) 0.3593(19) 0.085 Uiso 1 d R .
C1A C 0.2371(4) 0.2256(2) 0.4103(2) 0.0438(6) Uani 1 d . .
C2 C -0.0532(4) 0.2744(3) 0.3505(3) 0.0579(8) Uani 1 d . .
O2 O -0.2042(4) 0.2565(3) 0.3126(3) 0.0889(10) Uani 1 d . .
N3 N 0.0027(3) 0.3691(2) 0.3789(2) 0.0516(6) Uani 1 d . .
C3 C -0.1288(5) 0.4447(3) 0.3539(4) 0.0715(10) Uani 1 d . .
H31 H -0.1993(25) 0.4307(13) 0.3870(19) 0.086 Uiso 1 d R .
H32 H -0.1978(25) 0.4458(15) 0.2823(4) 0.086 Uiso 1 d R .
H33 H -0.0761(5) 0.5069(4) 0.3756(21) 0.086 Uiso 1 d R .
C4 C 0.1681(4) 0.3969(2) 0.4215(2) 0.0463(6) Uani 1 d . .
O4 O 0.2114(3) 0.4816(2) 0.4433(2) 0.0631(7) Uani 1 d . .
C4A C 0.2907(4) 0.3198(2) 0.4392(2) 0.0418(5) Uani 1 d . .
N5 N 0.4568(3) 0.3435(2) 0.4829(2) 0.0437(5) Uani 1 d . .
C6 C 0.5689(4) 0.2725(2) 0.4992(2) 0.0487(6) Uani 1 d . .
C61 C 0.7532(5) 0.2942(3) 0.5528(4) 0.0715(11) Uani 1 d . .
H611 H 0.7699(5) 0.3543(12) 0.5886(20) 0.086 Uiso 1 d R .
H612 H 0.7996(9) 0.2993(23) 0.5050(4) 0.086 Uiso 1 d R .
H613 H 0.8095(8) 0.2429(12) 0.5994(17) 0.086 Uiso 1 d R .
C7 C 0.5096(4) 0.1770(2) 0.4659(3) 0.0520(7) Uani 1 d . .
C71 C 0.6347(6) 0.0974(3) 0.4796(4) 0.0790(12) Uani 1 d . .
H711 H 0.5757(7) 0.0407(8) 0.4434(20) 0.095 Uiso 1 d R .
H712 H 0.6959(29) 0.0821(16) 0.5498(5) 0.095 Uiso 1 d R .
H713 H 0.7131(26) 0.1186(9) 0.4543(23) 0.095 Uiso 1 d R .
N8 N 0.3477(4) 0.1544(2) 0.4225(2) 0.0515(6) Uani 1 d . .
Cl Cl 0.18809(12) 0.34213(7) 0.15784(7) 0.0611(2) Uani 1 d . .
O1P O 0.0617(10) 0.3592(6) 0.1939(6) 0.0806(12) Uiso 0.50 d PD 1
O2P O 0.3553(8) 0.3402(5) 0.2482(5) 0.0754(12) Uiso 0.50 d PD 1
O3P O 0.1658(8) 0.2530(5) 0.1081(5) 0.0762(12) Uiso 0.50 d PD 1
O4P O 0.1889(11) 0.4171(6) 0.0902(6) 0.112(2) Uiso 0.50 d PD 1
O1P' O 0.0909(10) 0.3782(6) 0.2072(6) 0.0806(12) Uiso 0.50 d PD 2
O2P' O 0.3598(8) 0.3654(5) 0.2134(5) 0.0754(12) Uiso 0.50 d PD 2
O3P' O 0.1686(8) 0.2343(4) 0.1523(5) 0.0762(12) Uiso 0.50 d PD 2
O4P' O 0.1121(11) 0.3809(7) 0.0608(6) 0.112(2) Uiso 0.50 d PD 2
O1W O 0.4749(5) 0.5022(2) 0.3644(2) 0.0661(7) Uani 1 d D .
H11W H 0.4743(58) 0.5542(18) 0.3342(29) 0.079 Uiso 1 d D .
H12W H 0.4241(54) 0.4579(22) 0.3228(27) 0.079 Uiso 1 d D .
O2W O 0.5005(4) 0.6522(2) 0.2731(3) 0.0862(10) Uani 1 d D .
H21W H 0.5937(38) 0.6818(34) 0.2879(44) 0.103 Uiso 1 d D .
H22W H 0.4292(50) 0.6941(30) 0.2735(44) 0.103 Uiso 1 d D .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu O1W 1.920(2) . ?
Cu O1W 1.920(2) 3_666 ?
Cu N5 2.187(2) 3_666 ?
Cu N5 2.187(2) . ?
Cu O4 2.303(3) 3_666 ?
Cu O4 2.303(3) . ?
N1 C2 1.361(5) . ?
N1 C1A 1.379(4) . ?
N1 C1 1.467(4) . ?
C1A N8 1.335(4) . ?
C1A C4A 1.383(4) . ?
C2 O2 1.215(4) . ?
C2 N3 1.394(5) . ?
N3 C4 1.358(4) . ?
N3 C3 1.475(5) . ?
C4 O4 1.227(4) . ?
C4 C4A 1.451(4) . ?
C4A N5 1.349(4) . ?
N5 C6 1.332(4) . ?
C6 C7 1.423(5) . ?
C6 C61 1.485(5) . ?
C7 N8 1.313(4) . ?
C7 C71 1.501(5) . ?
Cl O4P' 1.396(8) . ?
Cl O2P' 1.400(6) . ?
Cl O3P 1.402(6) . ?
Cl O1P' 1.432(7) . ?
Cl O4P 1.442(8) . ?
Cl O1P 1.444(7) . ?
Cl O2P 1.488(6) . ?
Cl O3P' 1.495(6) . ?
O2P O1W 2.732(7) . ?
O2P' O1W 2.754(7) . ?
O1W O2W 2.534(4) . ?
O2W O2 2.745(4) 2 ?
O2W O3P' 2.847(7) 2_655 ?
O2W O3P 3.011(7) 2_655 ?
|
1101126.cif | #------------------------------------------------------------------------------
#$Date: 2022-10-03 17:40:12 +0300 (Mon, 03 Oct 2022) $
#$Revision: 278324 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/11/1101126.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101126
loop_
_publ_author_name
'M. Purificaci\'on S\'anchez'
'M. Angustias Romero'
'Juan M. Salas'
'Diego J. C\'ardenas'
'Jos\'e Molina'
'Miguel Quir\'os'
_publ_section_title
;
Molecular orbital study of 8-azaxanthine derivatives and crystal
structure of 1,3-dimethyl-8-azaxanthine monohydrate
;
_journal_name_full 'Journal of Molecular Structure'
_journal_page_first 257
_journal_page_last 264
_journal_paper_doi 10.1016/0022-2860(94)08436-L
_journal_volume 344
_journal_year 1995
_chemical_formula_sum 'C6 H9 N5 O3'
_chemical_formula_weight 199.17
_space_group_IT_number 14
_space_group_name_Hall '-P 2yn'
_space_group_name_H-M_alt 'P 1 21/n 1'
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 1 21/n 1'
_cell_angle_alpha 90.0000
_cell_angle_beta 97.31(3)
_cell_angle_gamma 90.0000
_cell_formula_units_Z 4
_cell_length_a 10.679(2)
_cell_length_b 5.814(1)
_cell_length_c 13.794(3)
_cell_measurement_temperature 293
_cell_volume 849.5(4)
_exptl_crystal_density_diffrn 1.56
_refine_ls_R_factor_obs 0.081
_refine_ls_wR_factor_obs 0.035
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
;
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_original_formula_sum 'C6 H9 N5 O3 '
_cod_database_code 1101126
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
N1 0.039(4) 0.035(4) 0.035(3) -0.003(3) 0.003(3) -0.003(3)
C1 0.048(5) 0.063(7) 0.062(6) -0.006(5) -0.005(4) -0.028(5)
C2 0.043(5) 0.037(5) 0.040(5) -0.011(4) 0.017(4) -0.000(4)
O2 0.077(4) 0.039(4) 0.050(3) 0.010(3) 0.018(3) -0.017(3)
N3 0.047(4) 0.041(4) 0.031(4) 0.004(3) 0.006(3) 0.000(4)
C3 0.078(6) 0.054(6) 0.036(5) 0.007(4) -0.003(4) 0.008(5)
C4 0.028(4) 0.034(5) 0.031(4) -0.004(4) 0.010(3) 0.002(4)
C5 0.031(4) 0.030(5) 0.031(4) -0.009(4) 0.002(3) -0.008(4)
C6 0.047(5) 0.029(5) 0.040(5) -0.001(4) 0.010(4) 0.002(4)
O6 0.054(4) 0.061(4) 0.055(4) 0.014(3) -0.011(3) -0.007(3)
N7 0.034(3) 0.033(4) 0.051(4) -0.005(3) 0.002(3) -0.013(4)
N8 0.038(4) 0.039(4) 0.051(4) -0.006(4) 0.009(3) -0.011(4)
N9 0.046(4) 0.044(5) 0.048(4) -0.000(4) 0.002(3) -0.003(4)
O1W 0.060(4) 0.064(4) 0.061(5) 0.024(3) -0.022(3) -0.023(3)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
N1 0.2404(5) -0.216(1) 0.5882(4) 0.037(4) Uani
C1 0.1173(6) -0.329(1) 0.5601(5) 0.058(6) Uani
H11 0.0693(6) -0.211(1) 0.5237(5) 0.11(1) Uiso
H12 0.0787(6) -0.366(1) 0.6173(5) 0.11(1) Uiso
H13 0.1193(6) -0.464(1) 0.5201(5) 0.11(1) Uiso
C2 0.3140(7) -0.321(1) 0.6683(5) 0.041(5) Uani
O2 0.2790(5) -0.4935(9) 0.7060(3) 0.056(4) Uani
N3 0.4295(5) -0.222(1) 0.7006(3) 0.040(4) Uani
C3 0.5041(7) -0.316(1) 0.7880(4) 0.057(6) Uani
H31 0.5898(7) -0.262(1) 0.7971(4) 0.11(1) Uiso
H32 0.5031(7) -0.481(1) 0.7911(4) 0.11(1) Uiso
H33 0.4598(7) -0.254(1) 0.8385(4) 0.11(1) Uiso
C4 0.4625(6) -0.022(1) 0.6568(4) 0.031(5) Uani
C5 0.3879(6) 0.080(1) 0.5785(4) 0.031(4) Uani
C6 0.2690(6) -0.014(1) 0.5400(5) 0.039(5) Uani
O6 0.1944(4) 0.0665(9) 0.4740(3) 0.057(4) Uani
N7 0.4454(5) 0.269(1) 0.5513(4) 0.040(4) Uani
N8 0.5506(5) 0.275(1) 0.6136(4) 0.043(4) Uani
H8 0.613(6) 0.38(1) 0.612(6) 0.13(2) Uiso
N9 0.5683(5) 0.100(1) 0.6810(4) 0.046(4) Uani
O1W 0.7400(5) 0.583(1) 0.6462(4) 0.063(4) Uani
H1W 0.748(8) 0.69(1) 0.604(5) 0.13(2) Uiso
H2W 0.796(6) 0.56(2) 0.696(4) 0.13(2) Uiso
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.477(8) . yes
C1 H11 0.9600 . no
C1 H12 0.9600 . no
C1 H13 0.9600 . no
N1 C2 1.411(8) . yes
C2 O2 1.212(9) . yes
C2 N3 1.382(9) . yes
N3 C3 1.463(8) . yes
C3 H31 0.9600 . no
C3 H32 0.9600 . no
C3 H33 0.9600 . no
N3 C4 1.379(9) . yes
C4 C5 1.389(8) . yes
N1 C6 1.400(9) . yes
C5 C6 1.421(9) . yes
C6 O6 1.225(8) . yes
C5 N7 1.339(9) . yes
N7 N8 1.325(7) . yes
N8 H8 0.92(6) . no
C4 N9 1.338(8) . yes
N8 N9 1.375(8) . yes
O1W H1W 0.86(7) . no
O1W H2W 0.86(5) . no
|
1101127.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/11/1101127.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101127
loop_
_publ_author_name
'Francisco Hueso-Ure\~na'
'Sonia B. Jim\'enez-Pulido'
'Miguel N. Moreno-Carretero'
'Miguel Quir\'os'
'Juan M. Salas'
_publ_section_title
;
Synthesis and structural studies on 1:1 metal complexes with
1,3-dimethyllumazine and 1,3,6,7-tetramethyllumazine. Crystal
structure of two dichloro copper(II) and mercury(II) compounds
and a polymeric chloro-nitrato bridged-mercury(II) complex.
;
_journal_name_full Polyhedron
_journal_page_first 3409
_journal_page_last 3418
_journal_paper_doi 10.1016/S0277-5387(98)00122-3
_journal_volume 17
_journal_year 1998
_chemical_formula_sum 'C10 H12 Cl2 Hg N4 O2'
_chemical_formula_weight 491.73
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 71.414(7)
_cell_angle_beta 81.536(6)
_cell_angle_gamma 70.904(8)
_cell_formula_units_Z 2
_cell_length_a 8.0064(6)
_cell_length_b 9.3736(6)
_cell_length_c 10.6279(5)
_cell_measurement_temperature 293(2)
_cell_volume 713.59(8)
_diffrn_ambient_temperature 293(2)
_exptl_crystal_density_diffrn 2.289
_refine_ls_R_factor_obs 0.0436
_refine_ls_wR_factor_obs 0.1182
_cod_database_code 1101127
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Hg 0.0566(2) 0.0526(2) 0.0452(2) -0.01982(12) -0.00023(11) -0.01659(12)
Cl1 0.0725(12) 0.0688(12) 0.0490(9) -0.0217(9) -0.0061(8) -0.0255(10)
Cl2 0.100(2) 0.0704(13) 0.0497(10) -0.0214(9) -0.0181(11) -0.0113(12)
N1 0.045(3) 0.040(3) 0.042(3) -0.015(2) 0.001(2) -0.015(2)
C1 0.055(4) 0.049(4) 0.048(4) -0.023(3) 0.008(3) -0.016(3)
C1A 0.039(3) 0.036(3) 0.041(3) -0.011(2) 0.002(2) -0.011(2)
C2 0.043(3) 0.045(3) 0.050(3) -0.017(3) 0.001(3) -0.013(3)
O2 0.059(3) 0.057(3) 0.084(4) -0.035(3) 0.007(3) -0.028(3)
N3 0.047(3) 0.042(3) 0.052(3) -0.017(2) 0.011(2) -0.019(2)
C3 0.058(4) 0.060(5) 0.074(5) -0.021(4) 0.017(4) -0.034(4)
C4 0.044(3) 0.039(3) 0.050(4) -0.014(3) 0.008(3) -0.013(3)
O4 0.057(3) 0.058(3) 0.078(4) -0.033(3) 0.031(3) -0.026(3)
C4A 0.046(3) 0.037(3) 0.042(3) -0.010(2) 0.002(2) -0.015(2)
N5 0.047(3) 0.040(3) 0.061(4) -0.019(3) 0.002(3) -0.015(2)
C6 0.048(4) 0.040(3) 0.073(5) -0.018(3) -0.005(3) -0.015(3)
C61 0.075(6) 0.073(6) 0.118(9) -0.054(6) 0.019(6) -0.040(5)
C7 0.041(3) 0.045(3) 0.061(4) -0.011(3) 0.004(3) -0.019(3)
C71 0.063(5) 0.072(6) 0.091(7) -0.028(5) 0.023(5) -0.042(5)
N8 0.040(3) 0.047(3) 0.048(3) -0.014(2) 0.007(2) -0.016(2)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Hg Hg 0.79522(4) 0.11922(3) 0.63899(3) 0.05022(14) Uani 1 d . .
Cl1 Cl 0.8819(3) 0.0629(3) 0.8493(2) 0.0608(5) Uani 1 d . .
Cl2 Cl 0.7574(4) 0.1211(3) 0.4292(2) 0.0744(6) Uani 1 d . .
N1 N 0.4697(8) 0.6541(7) 0.8334(6) 0.0415(11) Uani 1 d . .
C1 C 0.3456(11) 0.7437(9) 0.9181(8) 0.050(2) Uani 1 d . .
H11 H 0.3012(59) 0.6727(12) 0.9916(32) 0.060 Uiso 1 d R .
H12 H 0.2488(40) 0.8200(47) 0.8669(17) 0.060 Uiso 1 d R .
H13 H 0.4061(22) 0.7968(55) 0.9508(47) 0.060 Uiso 1 d R .
C1A C 0.4308(8) 0.5327(7) 0.8073(6) 0.0394(12) Uani 1 d . .
C2 C 0.6136(9) 0.7045(9) 0.7731(7) 0.0455(13) Uani 1 d . .
O2 O 0.6424(8) 0.8159(7) 0.7896(7) 0.0615(14) Uani 1 d . .
N3 N 0.7291(8) 0.6182(7) 0.6924(6) 0.0463(12) Uani 1 d . .
C3 C 0.8864(12) 0.6680(11) 0.6360(10) 0.062(2) Uani 1 d . .
H31 H 0.9481(51) 0.6701(80) 0.7060(12) 0.074 Uiso 1 d R .
H32 H 0.8512(14) 0.7715(36) 0.5741(53) 0.074 Uiso 1 d R .
H33 H 0.9630(46) 0.5951(47) 0.5908(61) 0.074 Uiso 1 d R .
C4 C 0.7024(9) 0.4934(8) 0.6629(7) 0.0451(14) Uani 1 d . .
O4 O 0.8109(8) 0.4232(7) 0.5911(7) 0.062(2) Uani 1 d . .
C4A C 0.5420(9) 0.4546(7) 0.7220(7) 0.0413(12) Uani 1 d . .
N5 N 0.5059(8) 0.3375(7) 0.6940(7) 0.0484(13) Uani 1 d . .
C6 C 0.3628(10) 0.3008(9) 0.7487(9) 0.053(2) Uani 1 d . .
C61 C 0.3175(15) 0.1740(13) 0.7140(14) 0.080(3) Uani 1 d . .
H611 H 0.2003(45) 0.2152(31) 0.6815(78) 0.096 Uiso 1 d R .
H612 H 0.3224(106) 0.0858(41) 0.7918(23) 0.096 Uiso 1 d R .
H613 H 0.4007(67) 0.1405(70) 0.6466(60) 0.096 Uiso 1 d R .
C7 C 0.2495(10) 0.3790(8) 0.8398(8) 0.049(2) Uani 1 d . .
C71 C 0.0886(13) 0.3347(12) 0.9096(12) 0.071(3) Uani 1 d . .
H711 H 0.1237(14) 0.2387(50) 0.9805(48) 0.086 Uiso 1 d R .
H712 H 0.0250(55) 0.3198(88) 0.8473(20) 0.086 Uiso 1 d R .
H713 H 0.0139(51) 0.4176(41) 0.9452(67) 0.086 Uiso 1 d R .
N8 N 0.2851(8) 0.4952(7) 0.8683(6) 0.0450(12) Uani 1 d . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hg Cl1 2.284(2) . ?
Hg Cl2 2.288(2) . ?
Hg N5 2.675(6) . ?
Hg O4 2.772(6) . ?
N1 C2 1.381(9) . ?
N1 C1A 1.388(8) . ?
N1 C1 1.475(9) . ?
C1A N8 1.343(8) . ?
C1A C4A 1.382(9) . ?
C2 O2 1.208(9) . ?
C2 N3 1.401(9) . ?
N3 C4 1.389(9) . ?
N3 C3 1.466(9) . ?
C4 O4 1.233(9) . ?
C4 C4A 1.449(9) . ?
C4A N5 1.349(9) . ?
N5 C6 1.305(10) . ?
C6 C7 1.433(12) . ?
C6 C61 1.511(11) . ?
C7 N8 1.341(9) . ?
C7 C71 1.501(10) . ?
|
1101128.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/11/1101128.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101128
loop_
_publ_author_name
'Francisco Hueso-Ure\~na'
'Sonia B. Jim\'enez-Pulido'
'Miguel N. Moreno-Carretero'
'Miguel Quir\'os'
'Juan M. Salas'
_publ_section_title
;
Synthesis and structural studies on 1:1 metal complexes with
1,3-dimethyllumazine and 1,3,6,7-tetramethyllumazine. Crystal
structure of two dichloro copper(II) and mercury(II) compounds
and a polymeric chloro-nitrato bridged-mercury(II) complex.
;
_journal_name_full Polyhedron
_journal_page_first 3409
_journal_page_last 3418
_journal_paper_doi 10.1016/S0277-5387(98)00122-3
_journal_volume 17
_journal_year 1998
_chemical_formula_sum 'C10 H12 Cl Hg N5 O5'
_chemical_formula_weight 518.29
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-P 2yn'
_symmetry_space_group_name_H-M 'P 1 21/n 1'
_cell_angle_alpha 90.00
_cell_angle_beta 108.728(9)
_cell_angle_gamma 90.00
_cell_formula_units_Z 4
_cell_length_a 13.315(2)
_cell_length_b 8.539(2)
_cell_length_c 13.932(2)
_cell_measurement_temperature 293(2)
_cell_volume 1500.2(5)
_diffrn_ambient_temperature 293(2)
_exptl_crystal_density_diffrn 2.295
_refine_ls_R_factor_obs 0.0583
_refine_ls_wR_factor_obs 0.1418
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
;
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_database_code 1101128
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Hg 0.0457(2) 0.0442(2) 0.0442(2) -0.00030(12) 0.01809(14) 0.00470(13)
Cl 0.057(2) 0.142(3) 0.081(2) -0.022(2) 0.0187(15) 0.033(2)
N1 0.041(3) 0.036(3) 0.042(3) 0.000(3) 0.018(3) 0.001(3)
C1 0.058(6) 0.057(6) 0.064(6) -0.002(5) 0.023(5) 0.016(5)
C1A 0.036(4) 0.032(3) 0.039(4) 0.005(3) 0.015(3) 0.001(3)
C2 0.049(5) 0.048(5) 0.043(4) 0.000(3) 0.021(4) -0.003(4)
O2 0.073(5) 0.051(4) 0.054(4) -0.013(3) 0.024(3) 0.003(3)
C3 0.058(6) 0.072(7) 0.045(5) -0.020(5) 0.003(4) 0.000(5)
N3 0.046(4) 0.044(4) 0.037(3) -0.004(3) 0.013(3) -0.001(3)
C4 0.040(4) 0.040(4) 0.036(4) 0.001(3) 0.012(3) 0.001(3)
O4 0.049(4) 0.057(4) 0.048(3) -0.010(3) 0.002(3) 0.016(3)
C4A 0.039(4) 0.029(3) 0.036(4) 0.004(3) 0.016(3) -0.001(3)
N5 0.041(3) 0.034(3) 0.039(3) 0.000(2) 0.019(3) 0.001(3)
C6 0.050(5) 0.047(5) 0.034(4) 0.001(3) 0.013(3) -0.004(4)
C61 0.057(6) 0.080(8) 0.052(6) -0.019(5) 0.011(5) 0.002(5)
C7 0.042(4) 0.052(5) 0.040(4) 0.004(3) 0.009(3) -0.005(4)
C71 0.043(5) 0.073(7) 0.060(6) -0.011(5) 0.004(4) -0.011(5)
N8 0.038(3) 0.040(4) 0.051(4) 0.000(3) 0.014(3) -0.005(3)
N1N 0.061(5) 0.061(5) 0.055(5) 0.002(4) 0.031(4) -0.008(4)
O1N 0.104(6) 0.047(4) 0.065(4) -0.005(3) 0.049(4) -0.006(4)
O2N 0.100(7) 0.048(4) 0.100(7) 0.010(4) 0.042(6) -0.015(4)
O3N 0.113(8) 0.106(8) 0.070(6) -0.020(5) 0.047(5) -0.004(6)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Hg Hg 0.27980(3) 0.27033(4) 0.34790(2) 0.04382(14) Uani 1 d . .
Cl Cl 0.4556(3) 0.1977(6) 0.3904(3) 0.0942(12) Uani 1 d . .
N1 N 0.0298(5) 0.6863(8) 0.4585(5) 0.0388(13) Uani 1 d . .
C1 C -0.0589(9) 0.7981(13) 0.4397(9) 0.059(2) Uani 1 d . .
H11 H -0.1247(9) 0.7442(21) 0.4091(54) 0.071 Uiso 1 d R .
H12 H -0.0509(33) 0.8792(50) 0.3949(46) 0.071 Uiso 1 d R .
H13 H -0.0588(38) 0.8437(68) 0.5027(11) 0.071 Uiso 1 d R .
C1A C 0.0316(6) 0.5724(9) 0.3871(6) 0.0352(14) Uani 1 d . .
C2 C 0.1141(8) 0.7083(11) 0.5461(7) 0.045(2) Uani 1 d . .
O2 O 0.1125(6) 0.8041(9) 0.6082(5) 0.059(2) Uani 1 d . .
C3 C 0.2919(9) 0.6287(14) 0.6528(7) 0.061(3) Uani 1 d . .
H31 H 0.3102(41) 0.5292(22) 0.6860(33) 0.074 Uiso 1 d R .
H32 H 0.2731(24) 0.7005(75) 0.6972(27) 0.074 Uiso 1 d R .
H33 H 0.3514(22) 0.6691(90) 0.6360(9) 0.074 Uiso 1 d R .
N3 N 0.2017(6) 0.6089(9) 0.5598(5) 0.0424(15) Uani 1 d . .
C4 C 0.2132(6) 0.5024(10) 0.4926(6) 0.039(2) Uani 1 d . .
O4 O 0.2936(5) 0.4233(8) 0.5089(5) 0.054(2) Uani 1 d . .
C4A C 0.1218(6) 0.4843(8) 0.4017(6) 0.0340(14) Uani 1 d . .
N5 N 0.1237(5) 0.3780(8) 0.3281(5) 0.0365(13) Uani 1 d . .
C6 C 0.0393(7) 0.3577(11) 0.2475(6) 0.044(2) Uani 1 d . .
C61 C 0.0423(10) 0.2442(14) 0.1692(9) 0.064(3) Uani 1 d . .
H611 H 0.0333(63) 0.2981(18) 0.1065(18) 0.077 Uiso 1 d R .
H612 H -0.0137(41) 0.1693(56) 0.1600(43) 0.077 Uiso 1 d R .
H613 H 0.1094(27) 0.1910(68) 0.1900(29) 0.077 Uiso 1 d R .
C7 C -0.0524(7) 0.4464(11) 0.2391(6) 0.046(2) Uani 1 d . .
C71 C -0.1498(8) 0.4282(15) 0.1501(8) 0.062(3) Uani 1 d . .
H711 H -0.1690(35) 0.3195(18) 0.1413(36) 0.074 Uiso 1 d R .
H712 H -0.1366(20) 0.4665(84) 0.0905(13) 0.074 Uiso 1 d R .
H713 H -0.2066(18) 0.4868(74) 0.1611(27) 0.074 Uiso 1 d R .
N8 N -0.0563(6) 0.5559(8) 0.3063(6) 0.0432(15) Uani 1 d . .
N1N N 0.2090(7) -0.0809(11) 0.3576(6) 0.056(2) Uani 1 d . .
O1N O 0.2279(7) -0.0096(9) 0.2851(6) 0.067(2) Uani 1 d . .
O2N O 0.2106(9) -0.2254(9) 0.3569(8) 0.080(3) Uani 1 d . .
O3N O 0.1895(9) -0.0003(13) 0.4232(7) 0.092(3) Uani 1 d . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hg N5 2.208(7) . ?
Hg Cl 2.307(3) . ?
Hg O4 2.551(6) . ?
Hg O1N 2.563(8) . ?
Hg O1N 2.618(7) 2 ?
N1 C2 1.380(12) . ?
N1 C1A 1.397(10) . ?
N1 C1 1.474(12) . ?
C1A N8 1.345(10) . ?
C1A C4A 1.376(10) . ?
C2 O2 1.196(11) . ?
C2 N3 1.405(12) . ?
C3 N3 1.466(11) . ?
N3 C4 1.350(10) . ?
C4 O4 1.223(10) . ?
C4 C4A 1.456(11) . ?
C4A N5 1.375(10) . ?
N5 C6 1.320(10) . ?
C6 C7 1.410(13) . ?
C6 C61 1.469(13) . ?
C7 N8 1.336(12) . ?
C7 C71 1.487(12) . ?
N1N O2N 1.234(12) . ?
N1N O3N 1.236(12) . ?
N1N O1N 1.272(10) . ?
O1N Hg 2.618(7) 2_545 ?
|
1101129.cif | #------------------------------------------------------------------------------
#$Date: 2018-06-17 18:45:41 +0300 (Sun, 17 Jun 2018) $
#$Revision: 208466 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/11/1101129.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101129
loop_
_publ_author_name
'Raj P. Sharma'
'Paramjit Singh'
'Kuldip K. Bhasin'
'Miguel Quir\'os'
'Juan M. Salas'
'J. F. Hansen'
_publ_section_title
;
Synthesis, spectroscopic and X-ray structural study of
4-p-methoxy-phenylimino-3-hydroxyimino-2-pentanone
;
_journal_issue 6
_journal_name_full 'Journal of Chemical Cristallography'
_journal_page_first 407
_journal_page_last 412
_journal_paper_doi 10.1007/BF01665820
_journal_volume 26
_journal_year 1996
_chemical_formula_sum 'C12 H14 N2 O3'
_chemical_formula_weight 234.25
_space_group_crystal_system orthorhombic
_space_group_IT_number 19
_space_group_name_Hall 'P 2ac 2ab'
_space_group_name_H-M_alt 'P 21 21 21'
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_formula_units_Z 4
_cell_length_a 7.2294(7)
_cell_length_b 11.540(1)
_cell_length_c 14.670(2)
_cell_measurement_temperature 293
_cell_volume 1223.9(6)
_diffrn_ambient_temperature 293
_exptl_crystal_density_diffrn 1.27
_refine_ls_R_factor_obs 0.051
_refine_ls_wR_factor_obs 0.092
_cod_depositor_comments
;
Updating space group information and adding the symmetry operation list.
Antanas Vaitkus,
2018-06-18
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
;
_cod_original_formula_sum 'C12 H14 N2 O3 '
_cod_database_code 1101129
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 x+1/2,-y+1/2,-z
4 -x,y+1/2,-z+1/2
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
C1 0.062(3) 0.051(2) 0.065(3) 0.016(2) 0.011(2) 0.002(2)
C2 0.041(2) 0.026(1) 0.043(2) 0.002(1) -0.005(2) -0.001(1)
N2 0.048(2) 0.027(1) 0.048(2) 0.004(1) -0.008(2) 0.003(1)
C21 0.040(2) 0.033(2) 0.044(2) -0.000(2) -0.008(2) 0.005(1)
C22 0.058(3) 0.024(1) 0.065(2) -0.003(2) -0.001(2) 0.008(2)
C23 0.056(2) 0.031(2) 0.071(2) -0.011(2) 0.002(2) 0.010(2)
C24 0.046(2) 0.038(2) 0.044(2) -0.002(2) 0.003(2) 0.003(1)
C25 0.052(2) 0.034(2) 0.042(2) -0.008(2) 0.005(2) -0.002(1)
C26 0.049(2) 0.033(1) 0.043(2) -0.007(2) 0.008(2) -0.003(1)
O2 0.051(2) 0.052(1) 0.076(2) -0.009(1) 0.015(2) 0.002(1)
C27 0.051(2) 0.055(2) 0.066(3) 0.006(2) 0.011(2) 0.004(2)
C3 0.043(2) 0.030(1) 0.035(1) 0.002(1) -0.001(2) -0.000(1)
N3 0.044(2) 0.030(1) 0.040(1) -0.000(1) -0.001(1) -0.001(1)
O3 0.051(2) 0.032(1) 0.061(2) -0.007(1) -0.013(1) -0.002(1)
C4 0.056(2) 0.036(2) 0.046(2) 0.000(2) -0.011(2) -0.005(1)
O4 0.108(3) 0.036(1) 0.107(3) -0.011(2) -0.059(2) -0.005(2)
C5 0.066(3) 0.052(2) 0.058(2) 0.002(2) -0.021(2) -0.000(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
C1 0.6370(6) 0.4545(4) 0.1540(3) 0.059(1) Uani
H11 0.6225(6) 0.4348(4) 0.0908(3) 0.071(4) Uiso
H12 0.6935(6) 0.3909(4) 0.1857(3) 0.071(4) Uiso
H13 0.7140(6) 0.5219(4) 0.1593(3) 0.071(4) Uiso
C2 0.4539(5) 0.4915(3) 0.1921(2) 0.0367(9) Uani
N2 0.3868(4) 0.4425(2) 0.2630(2) 0.0411(9) Uani
C21 0.2165(5) 0.4797(3) 0.3009(2) 0.039(1) Uani
C22 0.0815(6) 0.3968(3) 0.3204(3) 0.049(1) Uani
H22 0.1050(6) 0.3169(3) 0.3065(3) 0.071(4) Uiso
C23 -0.0841(6) 0.4273(3) 0.3589(3) 0.053(1) Uani
H23 -0.1747(6) 0.3688(3) 0.3720(3) 0.071(4) Uiso
C24 -0.1217(5) 0.5435(3) 0.3794(2) 0.042(1) Uani
C25 0.0117(6) 0.6269(3) 0.3618(2) 0.043(1) Uani
H25 -0.0120(6) 0.7067(3) 0.3761(2) 0.071(4) Uiso
C26 0.1789(6) 0.5950(3) 0.3235(2) 0.042(1) Uani
H26 0.2710(6) 0.6531(3) 0.3123(2) 0.071(4) Uiso
O2 -0.2915(4) 0.5646(3) 0.4165(2) 0.060(1) Uani
C27 -0.3425(7) 0.6811(4) 0.4330(3) 0.057(1) Uani
H271 -0.4655(7) 0.6791(4) 0.4576(3) 0.071(4) Uiso
H272 -0.3414(7) 0.7276(4) 0.3787(3) 0.071(4) Uiso
H273 -0.2596(7) 0.7139(4) 0.4771(3) 0.071(4) Uiso
C3 0.3528(5) 0.5831(3) 0.1388(2) 0.0359(9) Uani
N3 0.3913(4) 0.6914(2) 0.1395(2) 0.0379(8) Uani
O3 0.5338(4) 0.7156(2) 0.2002(2) 0.0480(8) Uani
H3 0.537(7) 0.792(5) 0.198(3) 0.071(4) Uiso
C4 0.1998(6) 0.5436(3) 0.0782(2) 0.046(1) Uani
O4 0.1660(6) 0.4403(2) 0.0752(3) 0.084(1) Uani
C5 0.0968(7) 0.6293(4) 0.0231(3) 0.059(1) Uani
H51 0.1665(7) 0.6937(4) -0.0001(3) 0.071(4) Uiso
H52 0.0171(7) 0.6554(4) 0.0713(3) 0.071(4) Uiso
H53 0.0235(7) 0.5965(4) -0.0249(3) 0.071(4) Uiso
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H11 0.96000 . no
C1 H12 0.96000 . no
C1 H13 0.96000 . no
C1 C2 1.499(6) . yes
C2 N2 1.279(5) . yes
N2 C21 1.417(5) . yes
C21 C22 1.396(5) . yes
C22 H22 0.96000 . no
C22 C23 1.370(6) . yes
C23 H23 0.96000 . no
C23 C24 1.400(5) . yes
C24 C25 1.387(5) . yes
C25 H25 0.96000 . no
C21 C26 1.398(5) . yes
C25 C26 1.382(6) . yes
C26 H26 0.96000 . no
C24 O2 1.365(5) . yes
O2 C27 1.415(5) . yes
C27 H271 0.96000 . no
C27 H272 0.96000 . no
C27 H273 0.96000 . no
C2 C3 1.504(5) . yes
C3 N3 1.281(4) . yes
N3 O3 1.390(4) . yes
O3 H3 0.88(6) . no
C3 C4 1.490(5) . yes
C4 O4 1.217(4) . yes
C4 C5 1.479(6) . yes
C5 H51 0.96000 . no
C5 H52 0.96000 . no
C5 H53 0.96000 . no
|
1101130.cif | #------------------------------------------------------------------------------
#$Date: 2016-01-23 21:16:27 +0200 (Sat, 23 Jan 2016) $
#$Revision: 174850 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/11/1101130.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101130
loop_
_publ_author_name
'Francisco Hueso-Ure\~na'
'Sonia B. Jim\'enez-Pulido'
'Miguel N. Moreno-Carretero'
'Miguel Quir\'os'
'Juan M. Salas'
_publ_section_title
;
Gold(III)-pteridine compounds: synthesis, spectral, and
X-ray diffraction stuides on new adducts between sodium
tetrabromoaurate(III) and lumazine derivatives
;
_journal_issue 7
_journal_name_full 'Journal of Chemical Cristallography'
_journal_page_first 565
_journal_page_last 570
_journal_paper_doi 10.1023/A:1023252324268
_journal_volume 28
_journal_year 1998
_chemical_formula_sum 'C16 H16 Au Br4 N8 Na O4'
_chemical_formula_weight 923.96
_space_group_IT_number 61
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_Hall '-P 2ac 2ab'
_symmetry_space_group_name_H-M 'P b c a'
_cell_angle_alpha 90.00
_cell_angle_beta 90.00
_cell_angle_gamma 90.00
_cell_formula_units_Z 8
_cell_length_a 15.2488(12)
_cell_length_b 15.2380(15)
_cell_length_c 21.563(2)
_cell_measurement_temperature 293(2)
_cell_volume 5010.5(8)
_diffrn_ambient_temperature 293(2)
_exptl_crystal_density_diffrn 2.450
_refine_ls_R_factor_obs 0.0533
_refine_ls_wR_factor_obs 0.1001
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
;
_cod_database_code 1101130
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Au 0.0663(3) 0.0491(3) 0.0524(3) 0.0059(3) -0.0019(3) -0.0076(3)
Br1 0.0497(8) 0.1084(15) 0.0839(11) -0.0017(11) -0.0029(9) -0.0045(9)
Br2 0.0518(8) 0.0763(10) 0.0736(10) -0.0109(9) -0.0034(8) -0.0002(8)
Br3 0.1107(14) 0.0924(14) 0.0780(12) 0.0077(10) -0.0397(11) -0.0194(12)
Br4 0.139(2) 0.107(2) 0.0743(12) -0.0140(11) 0.0395(13) -0.0189(14)
Na 0.044(3) 0.058(3) 0.062(3) 0.011(3) -0.002(3) -0.009(2)
N1A 0.033(5) 0.046(6) 0.047(7) -0.001(5) 0.009(5) -0.014(5)
C1A 0.046(8) 0.060(9) 0.062(10) 0.015(8) 0.002(8) -0.003(7)
C1AA 0.034(7) 0.036(7) 0.039(7) 0.003(6) 0.000(6) -0.001(6)
C2A 0.044(8) 0.038(8) 0.047(8) -0.001(7) -0.012(7) 0.000(7)
O2A 0.050(5) 0.052(5) 0.049(6) 0.004(5) -0.008(5) 0.010(5)
N3A 0.038(5) 0.033(6) 0.056(7) 0.003(6) 0.007(5) 0.000(5)
C3A 0.026(6) 0.073(10) 0.113(13) 0.022(10) 0.004(8) 0.015(7)
C4A 0.037(7) 0.044(9) 0.051(9) 0.012(7) 0.000(7) 0.011(6)
O4A 0.043(5) 0.038(5) 0.075(7) 0.008(4) 0.003(5) -0.009(4)
C4AA 0.041(7) 0.044(7) 0.041(7) -0.002(7) -0.013(6) -0.006(7)
N5A 0.045(6) 0.045(6) 0.063(7) 0.005(6) -0.001(6) 0.004(6)
C6A 0.042(8) 0.080(11) 0.054(9) -0.004(9) -0.006(7) 0.006(8)
C7A 0.029(6) 0.075(11) 0.067(10) -0.008(8) -0.007(7) -0.004(7)
N8A 0.038(6) 0.038(6) 0.066(8) -0.003(6) -0.004(6) -0.003(5)
N1B 0.038(6) 0.051(7) 0.042(6) -0.001(6) 0.004(6) -0.003(5)
C1B 0.045(9) 0.068(10) 0.085(12) -0.011(9) 0.011(9) -0.004(8)
C1AB 0.056(9) 0.047(8) 0.052(10) 0.004(7) -0.006(8) 0.011(7)
C2B 0.050(8) 0.061(9) 0.055(10) 0.013(9) 0.001(8) 0.001(8)
O2B 0.063(6) 0.085(8) 0.059(7) -0.017(6) 0.029(6) -0.004(6)
N3B 0.043(7) 0.067(8) 0.050(8) -0.004(6) -0.005(6) -0.006(6)
C3B 0.061(9) 0.119(14) 0.038(8) -0.013(9) 0.005(8) -0.005(10)
C4B 0.035(8) 0.054(9) 0.067(10) -0.004(8) 0.002(8) -0.008(7)
O4B 0.040(6) 0.081(8) 0.087(8) 0.008(6) -0.001(6) -0.010(5)
C4AB 0.037(7) 0.049(8) 0.050(9) -0.001(7) -0.002(7) 0.008(7)
N5B 0.080(9) 0.085(10) 0.070(9) 0.000(8) 0.019(9) 0.004(8)
C6B 0.073(11) 0.070(11) 0.062(11) -0.010(9) 0.031(10) 0.018(10)
C7B 0.098(12) 0.049(8) 0.055(10) 0.003(8) 0.005(11) -0.003(10)
N8B 0.070(8) 0.062(8) 0.062(8) 0.001(7) 0.013(8) 0.001(7)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Au Au 0.32630(4) 0.28502(4) 0.35271(3) 0.0559(2) Uani 1 d . .
Br1 Br 0.45513(9) 0.30701(12) 0.41547(8) 0.0807(6) Uani 1 d . .
Br2 Br 0.23972(9) 0.33864(11) 0.43891(7) 0.0672(4) Uani 1 d . .
Br3 Br 0.19551(13) 0.26807(13) 0.29070(9) 0.0937(6) Uani 1 d . .
Br4 Br 0.41445(15) 0.23137(14) 0.26756(9) 0.1068(7) Uani 1 d . .
Na Na 0.3537(3) 0.0791(3) 0.6519(3) 0.0548(14) Uani 1 d . .
N1A N 0.3488(6) 0.4295(7) 0.5721(5) 0.042(3) Uani 1 d . .
C1A C 0.3791(8) 0.5142(9) 0.5439(6) 0.056(4) Uani 1 d . .
H11A H 0.3541(48) 0.5627(9) 0.5664(26) 0.096(13) Uiso 1 d R .
H12A H 0.3606(50) 0.5171(27) 0.5013(14) 0.096(13) Uiso 1 d R .
H13A H 0.4420(9) 0.5178(27) 0.5458(37) 0.096(13) Uiso 1 d R .
C1AA C 0.4065(7) 0.3624(8) 0.5794(5) 0.036(3) Uani 1 d . .
C2A C 0.2613(8) 0.4228(8) 0.5855(6) 0.043(3) Uani 1 d . .
O2A O 0.2103(5) 0.4829(6) 0.5802(4) 0.050(2) Uani 1 d . .
N3A N 0.2336(6) 0.3390(6) 0.6065(5) 0.042(3) Uani 1 d . .
C3A C 0.1387(7) 0.3315(10) 0.6231(8) 0.071(5) Uani 1 d . .
H31A H 0.1046(9) 0.3680(48) 0.5959(28) 0.096(13) Uiso 1 d R .
H32A H 0.1299(12) 0.3501(56) 0.6652(15) 0.096(13) Uiso 1 d R .
H33A H 0.1203(17) 0.2716(15) 0.6187(41) 0.096(13) Uiso 1 d R .
C4A C 0.2816(8) 0.2644(8) 0.6084(6) 0.044(3) Uani 1 d . .
O4A O 0.2524(5) 0.1938(5) 0.6214(4) 0.052(2) Uani 1 d . .
C4AA C 0.3755(8) 0.2797(9) 0.5952(6) 0.042(3) Uani 1 d . .
N5A N 0.4294(7) 0.2097(7) 0.6013(5) 0.051(3) Uani 1 d . .
C6A C 0.5140(8) 0.2257(10) 0.5899(6) 0.059(4) Uani 1 d . .
H6A H 0.5542(8) 0.1799(10) 0.5917(6) 0.096(13) Uiso 1 d R .
C7A C 0.5434(8) 0.3112(9) 0.5759(6) 0.057(4) Uani 1 d . .
H7A H 0.6034(8) 0.3200(9) 0.5713(6) 0.096(13) Uiso 1 d R .
N8A N 0.4923(6) 0.3769(7) 0.5690(5) 0.047(3) Uani 1 d . .
N1B N 0.2406(6) 0.5255(7) 0.3175(5) 0.044(3) Uani 1 d . .
C1B C 0.3378(8) 0.5352(10) 0.3225(7) 0.066(4) Uani 1 d . .
H11B H 0.3564(11) 0.5858(36) 0.2993(35) 0.096(13) Uiso 1 d R .
H12B H 0.3661(8) 0.4838(28) 0.3061(39) 0.096(13) Uiso 1 d R .
H13B H 0.3542(10) 0.5426(59) 0.3653(8) 0.096(13) Uiso 1 d R .
C1AB C 0.1884(9) 0.5419(9) 0.3675(7) 0.051(4) Uani 1 d . .
C2B C 0.2076(9) 0.4950(10) 0.2625(7) 0.055(4) Uani 1 d . .
O2B O 0.2514(6) 0.4844(7) 0.2172(5) 0.069(3) Uani 1 d . .
N3B N 0.1168(7) 0.4786(8) 0.2606(5) 0.053(3) Uani 1 d . .
C3B C 0.0816(9) 0.4427(11) 0.2021(6) 0.073(5) Uani 1 d . .
H31B H 0.1293(9) 0.4283(56) 0.1748(17) 0.096(13) Uiso 1 d R .
H32B H 0.0447(47) 0.4857(23) 0.1826(21) 0.096(13) Uiso 1 d R .
H33B H 0.0480(49) 0.3908(34) 0.2106(7) 0.096(13) Uiso 1 d R .
C4B C 0.0600(8) 0.4879(9) 0.3098(7) 0.052(4) Uani 1 d . .
O4B O -0.0164(6) 0.4689(7) 0.3046(5) 0.070(3) Uani 1 d . .
C4AB C 0.1002(8) 0.5218(8) 0.3655(6) 0.045(3) Uani 1 d . .
N5B N 0.0473(8) 0.5314(9) 0.4156(7) 0.078(4) Uani 1 d . .
C6B C 0.0862(10) 0.5679(10) 0.4654(7) 0.069(4) Uani 1 d . .
H6B H 0.0530(10) 0.5767(10) 0.5010(7) 0.096(13) Uiso 1 d R .
C7B C 0.1754(11) 0.5929(9) 0.4660(7) 0.067(4) Uani 1 d . .
H7B H 0.1981(11) 0.6189(9) 0.5016(7) 0.096(13) Uiso 1 d R .
N8B N 0.2277(7) 0.5809(8) 0.4173(6) 0.064(3) Uani 1 d . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au Br1 2.409(2) . ?
Au Br3 2.415(2) . ?
Au Br4 2.418(2) . ?
Au Br2 2.422(2) . ?
Na O4B 2.310(10) 4_556 ?
Na O2B 2.313(11) 7_566 ?
Na O2A 2.343(10) 8_655 ?
Na O4A 2.424(9) . ?
Na N5A 2.547(12) . ?
N1A C1AA 1.358(14) . ?
N1A C2A 1.370(14) . ?
N1A C1A 1.498(15) . ?
C1AA N8A 1.345(14) . ?
C1AA C4AA 1.39(2) . ?
C2A O2A 1.207(13) . ?
C2A N3A 1.420(15) . ?
O2A Na 2.343(10) 8_665 ?
N3A C4A 1.353(15) . ?
N3A C3A 1.495(14) . ?
C4A O4A 1.198(13) . ?
C4A C4AA 1.48(2) . ?
C4AA N5A 1.353(14) . ?
N5A C6A 1.34(2) . ?
C6A C7A 1.41(2) . ?
C7A N8A 1.278(15) . ?
N1B C1AB 1.36(2) . ?
N1B C2B 1.37(2) . ?
N1B C1B 1.494(14) . ?
C1AB N8B 1.37(2) . ?
C1AB C4AB 1.38(2) . ?
C2B O2B 1.19(2) . ?
C2B N3B 1.41(2) . ?
O2B Na 2.313(11) 7_565 ?
N3B C4B 1.38(2) . ?
N3B C3B 1.48(2) . ?
C4B O4B 1.206(14) . ?
C4B C4AB 1.44(2) . ?
O4B Na 2.310(10) 4_456 ?
C4AB N5B 1.36(2) . ?
N5B C6B 1.35(2) . ?
C6B C7B 1.41(2) . ?
C7B N8B 1.33(2) . ?
|
1101131.cif | #------------------------------------------------------------------------------
#$Date: 2022-09-14 18:21:52 +0300 (Wed, 14 Sep 2022) $
#$Revision: 277833 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/11/1101131.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101131
loop_
_publ_author_name
'Iztok Turel'
'Peter Bukovec'
'Miguel Quir\'os'
_publ_section_title
;
Crystal structure of ciprofloxacin hexahydrate and
its characterization
;
_journal_name_full 'International Journal of Pharmaceutics'
_journal_page_first 59
_journal_page_last 65
_journal_paper_doi 10.1016/S0378-5173(97)04913-2
_journal_volume 152
_journal_year 1997
_chemical_formula_sum 'C17 H30 F N3 O9'
_chemical_formula_weight 439.44
_space_group_IT_number 2
_space_group_name_Hall '-P 1'
_space_group_name_H-M_alt 'P -1'
_symmetry_cell_setting triclinic
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 94.794(13)
_cell_angle_beta 100.304(10)
_cell_angle_gamma 91.354(11)
_cell_formula_units_Z 2
_cell_length_a 9.5273(10)
_cell_length_b 9.972(2)
_cell_length_c 11.249(2)
_cell_measurement_temperature 293(2)
_cell_volume 1047.0(3)
_diffrn_ambient_temperature 293(2)
_exptl_crystal_density_diffrn 1.394
_refine_ls_R_factor_obs 0.0455
_refine_ls_wR_factor_obs 0.1011
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
;
_cod_database_code 1101131
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
N1 0.0245(10) 0.0288(10) 0.0246(9) -0.0025(8) 0.0065(8) -0.0027(8)
C11 0.0304(13) 0.0329(12) 0.0268(11) 0.0008(10) 0.0101(10) -0.0009(10)
C12 0.0314(14) 0.055(2) 0.047(2) -0.0086(13) 0.0171(12) -0.0030(12)
C13 0.0358(14) 0.0402(14) 0.0434(14) -0.0060(11) 0.0142(12) 0.0035(11)
C1A 0.0225(11) 0.0236(11) 0.0263(11) 0.0031(9) 0.0044(9) 0.0019(9)
C2 0.0237(11) 0.0261(11) 0.0310(12) 0.0004(9) 0.0045(10) -0.0036(9)
C3 0.0282(12) 0.0242(11) 0.0270(12) 0.0003(9) 0.0041(10) 0.0004(9)
C31 0.0347(14) 0.0242(11) 0.0281(12) 0.0005(9) 0.0022(10) -0.0035(10)
O31 0.0297(10) 0.0390(10) 0.0504(10) -0.0071(8) 0.0015(8) -0.0075(8)
O32 0.0451(11) 0.0344(9) 0.0469(10) -0.0156(8) 0.0133(9) -0.0067(8)
C4 0.0283(12) 0.0279(12) 0.0290(12) -0.0026(9) 0.0049(10) 0.0028(10)
O4 0.0458(11) 0.0531(11) 0.0407(10) -0.0201(9) 0.0208(9) -0.0154(9)
C4A 0.0237(11) 0.0275(11) 0.0255(11) -0.0006(9) 0.0040(9) 0.0017(9)
C5 0.0293(12) 0.0357(13) 0.0262(11) -0.0049(10) 0.0099(10) -0.0001(10)
C6 0.0245(12) 0.0317(12) 0.0327(12) -0.0004(10) 0.0103(10) -0.0048(10)
F6 0.0358(8) 0.0521(9) 0.0412(8) -0.0099(7) 0.0177(7) -0.0190(7)
C7 0.0239(11) 0.0255(11) 0.0247(11) -0.0017(9) 0.0017(9) -0.0008(9)
N71 0.0223(10) 0.0295(10) 0.0274(10) -0.0058(8) 0.0042(8) -0.0018(8)
C72 0.0230(11) 0.0313(12) 0.0313(12) -0.0032(10) 0.0042(10) 0.0014(10)
C73 0.0303(13) 0.0312(12) 0.0354(13) -0.0057(10) 0.0034(11) 0.0059(10)
N74 0.0307(11) 0.0319(10) 0.0307(10) -0.0048(8) 0.0019(9) -0.0029(9)
C75 0.0244(12) 0.0417(14) 0.0311(12) -0.0040(10) 0.0055(10) -0.0043(10)
C76 0.0249(12) 0.0332(12) 0.0316(12) -0.0040(10) 0.0043(10) 0.0015(10)
C8 0.0269(12) 0.0288(11) 0.0231(11) -0.0007(9) 0.0054(9) 0.0014(10)
O1W 0.0575(15) 0.0347(11) 0.163(3) 0.0026(14) -0.004(2) -0.0037(11)
O2W 0.0562(14) 0.0671(15) 0.086(2) -0.0193(14) -0.0097(13) -0.0089(13)
O3W 0.078(2) 0.073(2) 0.074(2) -0.0028(13) 0.0258(14) 0.0080(14)
O4W 0.0574(15) 0.0580(14) 0.099(2) -0.0216(13) 0.0244(14) -0.0021(11)
O5W 0.0460(13) 0.108(2) 0.0548(13) 0.0288(13) 0.0184(11) 0.0078(12)
O6W 0.0438(11) 0.0446(11) 0.0375(10) -0.0044(8) 0.0026(8) -0.0104(9)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
N1 N 0.1704(2) 0.3687(2) 0.5164(2) 0.0261(4) Uani 1 d . .
C11 C 0.2346(2) 0.3320(2) 0.4102(2) 0.0296(5) Uani 1 d . .
H11 H 0.1909(2) 0.3690(2) 0.3349(2) 0.035 Uiso 1 d R .
C12 C 0.3918(3) 0.3173(3) 0.4283(3) 0.0441(7) Uani 1 d . .
H121 H 0.4454(3) 0.3312(3) 0.5105(3) 0.053 Uiso 1 d R .
H122 H 0.4415(3) 0.3464(3) 0.3663(3) 0.053 Uiso 1 d R .
C13 C 0.2930(3) 0.1957(2) 0.3964(2) 0.0394(6) Uani 1 d . .
H131 H 0.2830(3) 0.1513(2) 0.3151(2) 0.047 Uiso 1 d R .
H132 H 0.2869(3) 0.1360(2) 0.4593(2) 0.047 Uiso 1 d R .
C1A C 0.0398(2) 0.3095(2) 0.5284(2) 0.0241(5) Uani 1 d . .
C2 C 0.2338(2) 0.4656(2) 0.6002(2) 0.0272(5) Uani 1 d . .
H2 H 0.3204(2) 0.5030(2) 0.5892(2) 0.033 Uiso 1 d R .
C3 C 0.1815(2) 0.5137(2) 0.7004(2) 0.0267(5) Uani 1 d . .
C31 C 0.2703(3) 0.6208(2) 0.7851(2) 0.0296(5) Uani 1 d . .
O31 O 0.4022(2) 0.6225(2) 0.7878(2) 0.0412(4) Uani 1 d . .
O32 O 0.2073(2) 0.7030(2) 0.8457(2) 0.0428(4) Uani 1 d . .
C4 C 0.0478(2) 0.4601(2) 0.7205(2) 0.0287(5) Uani 1 d . .
O4 O -0.0088(2) 0.4980(2) 0.8090(2) 0.0466(5) Uani 1 d . .
C4A C -0.0206(2) 0.3533(2) 0.6298(2) 0.0258(5) Uani 1 d . .
C5 C -0.1497(2) 0.2903(2) 0.6425(2) 0.0303(5) Uani 1 d . .
H5 H -0.1925(2) 0.3169(2) 0.7083(2) 0.036 Uiso 1 d R .
C6 C -0.2121(2) 0.1906(2) 0.5592(2) 0.0293(5) Uani 1 d . .
F6 F -0.33222(15) 0.12684(14) 0.57921(12) 0.0428(4) Uani 1 d . .
C7 C -0.1567(2) 0.1468(2) 0.4549(2) 0.0253(5) Uani 1 d . .
N71 N -0.2274(2) 0.0411(2) 0.3738(2) 0.0270(4) Uani 1 d . .
C72 C -0.1500(2) -0.0129(2) 0.2805(2) 0.0290(5) Uani 1 d . .
H721 H -0.0534(2) -0.0316(2) 0.3176(2) 0.035 Uiso 1 d R .
H722 H -0.1447(2) 0.0533(2) 0.2228(2) 0.035 Uiso 1 d R .
C73 C -0.2250(2) -0.1412(2) 0.2148(2) 0.0330(5) Uani 1 d . .
H731 H -0.1751(2) -0.1739(2) 0.1509(2) 0.040 Uiso 1 d R .
H732 H -0.2228(2) -0.2098(2) 0.2713(2) 0.040 Uiso 1 d R .
N74 N -0.3759(2) -0.1169(2) 0.1616(2) 0.0320(5) Uani 1 d . .
H741 H -0.3782(2) -0.0582(2) 0.1047(2) 0.038 Uiso 1 d R .
H742 H -0.4199(2) -0.1946(2) 0.1258(2) 0.038 Uiso 1 d R .
C75 C -0.4517(2) -0.0618(2) 0.2581(2) 0.0329(5) Uani 1 d . .
H751 H -0.4544(2) -0.1274(2) 0.3168(2) 0.039 Uiso 1 d R .
H752 H -0.5493(2) -0.0439(2) 0.2228(2) 0.039 Uiso 1 d R .
C76 C -0.3770(2) 0.0661(2) 0.3206(2) 0.0304(5) Uani 1 d . .
H761 H -0.3787(2) 0.1331(2) 0.2627(2) 0.036 Uiso 1 d R .
H762 H -0.4266(2) 0.1008(2) 0.3841(2) 0.036 Uiso 1 d R .
C8 C -0.0295(2) 0.2088(2) 0.4419(2) 0.0263(5) Uani 1 d . .
H8 H 0.0107(2) 0.1832(2) 0.3744(2) 0.032 Uiso 1 d R .
O1W O 0.5140(3) 0.3645(2) 0.8106(3) 0.0886(9) Uani 1 d D .
H11W H 0.4815(41) 0.4451(29) 0.8003(35) 0.106 Uiso 1 d D .
H12W H 0.5925(33) 0.3831(40) 0.8593(33) 0.106 Uiso 1 d D .
O2W O 0.6677(3) 0.7048(2) 0.9366(2) 0.0744(7) Uani 1 d D .
H21W H 0.5789(28) 0.6933(36) 0.8965(31) 0.089 Uiso 1 d D .
H22W H 0.6982(39) 0.6235(27) 0.9479(34) 0.089 Uiso 1 d D .
O3W O -0.1250(3) 0.0624(3) -0.1261(2) 0.0739(7) Uani 1 d D .
H31W H -0.0964(39) -0.0210(27) -0.1164(34) 0.089 Uiso 1 d D .
H32W H -0.0732(36) 0.1237(32) -0.0727(30) 0.089 Uiso 1 d D .
O4W O -0.0500(3) 0.7945(2) 0.9102(2) 0.0718(7) Uani 1 d D .
H41W H -0.1288(30) 0.7540(34) 0.9147(33) 0.086 Uiso 1 d D .
H42W H 0.0073(34) 0.7381(31) 0.8813(31) 0.086 Uiso 1 d D .
O5W O -0.2135(2) 0.4468(3) 0.9414(2) 0.0673(7) Uani 1 d D .
H51W H -0.1427(31) 0.4633(35) 0.9058(30) 0.081 Uiso 1 d D .
H52W H -0.1819(36) 0.4221(34) 1.0117(24) 0.081 Uiso 1 d D .
O6W O -0.3500(2) 0.0888(2) 0.0074(2) 0.0432(5) Uani 1 d D .
H61W H -0.2868(27) 0.0739(28) -0.0393(23) 0.052 Uiso 1 d D .
H62W H -0.3165(28) 0.1654(23) 0.0529(23) 0.052 Uiso 1 d D .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C2 1.343(3) . ?
N1 C1A 1.398(3) . ?
N1 C11 1.460(3) . ?
C11 C12 1.487(3) . ?
C11 C13 1.488(3) . ?
C12 C13 1.496(3) . ?
C1A C8 1.402(3) . ?
C1A C4A 1.410(3) . ?
C2 C3 1.368(3) . ?
C3 C4 1.432(3) . ?
C3 C31 1.504(3) . ?
C31 O31 1.251(3) . ?
C31 O32 1.254(3) . ?
O31 H11W 1.95(3) . ?
O31 H21W 1.97(3) . ?
O31 O1W 2.821(3) . ?
O31 O2W 2.834(3) . ?
O32 H62W 1.83(2) 2_566 ?
O32 H42W 2.05(3) . ?
O32 H52W 2.16(3) 2_567 ?
O32 O4W 2.829(3) . ?
C4 O4 1.251(3) . ?
C4 C4A 1.465(3) . ?
O4 H51W 1.86(2) . ?
O4 O5W 2.721(3) . ?
C4A C5 1.403(3) . ?
C5 C6 1.356(3) . ?
C6 F6 1.359(2) . ?
C6 C7 1.411(3) . ?
C7 C8 1.384(3) . ?
C7 N71 1.409(3) . ?
N71 C72 1.462(3) . ?
N71 C76 1.479(3) . ?
C72 C73 1.518(3) . ?
C73 N74 1.489(3) . ?
N74 C75 1.484(3) . ?
N74 O6W 2.828(3) . ?
N74 O1W 2.837(3) 2_556 ?
C75 C76 1.501(3) . ?
O1W H742 2.132(3) 2_556 ?
O1W O5W 2.812(3) 1_655 ?
O2W H41W 2.05(3) 1_655 ?
O2W O5W 2.835(4) 1_655 ?
O3W H61W 1.97(2) . ?
O3W O4W 2.826(4) 1_544 ?
O3W O6W 2.835(3) . ?
O3W O4W 2.928(4) 2_566 ?
O4W H31W 1.94(3) 1_566 ?
O4W H32W 2.08(3) 2_566 ?
O4W O2W 2.888(3) 1_455 ?
O5W H22W 1.97(3) 1_455 ?
O5W H12W 1.98(3) 1_455 ?
O5W O32 2.919(3) 2_567 ?
O6W O32 2.716(2) 2_566 ?
|
1101132.cif | #------------------------------------------------------------------------------
#$Date: 2022-09-14 17:31:13 +0300 (Wed, 14 Sep 2022) $
#$Revision: 277831 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/11/1101132.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101132
loop_
_publ_author_name
'Rukiah, Mwaffak'
'Lefebvre, Jacques'
'Hernandez, Olivier'
'van Beek, Wouter'
'Serpelloni, Michel'
_publ_section_title
;
Ab initiostructure determination of the \G form of D-sorbitol (D-glucitol)
by powder synchrotron X-ray diffraction
;
_journal_coden_ASTM JACGAR
_journal_issue 5
_journal_name_full 'Journal of Applied Crystallography'
_journal_page_first 766
_journal_page_last 772
_journal_paper_doi 10.1107/s0021889804016206
_journal_volume 37
_journal_year 2004
_chemical_formula_moiety 'C6 H14 O6'
_chemical_formula_structural '(C H2 O H) (C H O H)4 (C H2 O H)'
_chemical_formula_sum 'C6 H14 O6'
_chemical_formula_weight 182.17
_chemical_name_common 'Gamma Sorbitol'
_space_group_IT_number 18
_space_group_name_Hall 'P 2 2ab'
_space_group_name_H-M_alt 'P 21 21 2'
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_Hall 'P 2 2ab'
_symmetry_space_group_name_H-M 'P 21 21 2'
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_formula_units_Z 12
_cell_length_a 24.30122(17)
_cell_length_b 20.57261(14)
_cell_length_c 4.86719(3)
_cell_measurement_temperature 293
_cell_volume 2433.30(3)
_diffrn_ambient_temperature 295
_cod_duplicate_entry 2300046
_cod_depositor_comments
;
Corrected the COD_RELATED_ENTRY category loop by switching
the '_cod_related_entry_database' and '_cod_related_entry_code'
data names.
Antanas Vaitkus,
2020-04-18
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
;
_cod_database_code 1101132
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,-y+1/2,-z
-x+1/2,y+1/2,-z
-x,-y,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_type_symbol
C11 0.36472(15) 0.51245(19) 0.6125(10) 0.0326(5) Uiso 1.00000 C
C12 0.41877(13) 0.50350(11) 0.4570(7) 0.0326(5) Uiso 1.00000 C
C13 0.41601(15) 0.44029(12) 0.2907(6) 0.0326(5) Uiso 1.00000 C
C14 0.42261(14) 0.38001(11) 0.4713(7) 0.0326(5) Uiso 1.00000 C
C15 0.41697(16) 0.31586(11) 0.3152(7) 0.0326(5) Uiso 1.00000 C
C16 0.42283(19) 0.2534(2) 0.4798(10) 0.0326(5) Uiso 1.00000 C
O11 0.36953(15) 0.56981(15) 0.7773(7) 0.0326(5) Uiso 1.00000 O
O12 0.42365(16) 0.55813(15) 0.2784(7) 0.0326(5) Uiso 1.00000 O
O13 0.46221(13) 0.44282(18) 0.1099(8) 0.0326(5) Uiso 1.00000 O
O14 0.47456(11) 0.37937(18) 0.6094(8) 0.0326(5) Uiso 1.00000 O
O15 0.37078(13) 0.31704(18) 0.1344(7) 0.0326(5) Uiso 1.00000 O
O16 0.37906(13) 0.25555(19) 0.6723(7) 0.0326(5) Uiso 1.00000 O
H11A 0.33360 0.51660 0.48090 0.0326(5) Uiso 1.00000 H
H11B 0.35800 0.47360 0.73380 0.0326(5) Uiso 1.00000 H
H12 0.45050 0.50210 0.58810 0.0326(5) Uiso 1.00000 H
H13 0.38090 0.43810 0.18380 0.0326(5) Uiso 1.00000 H
H14 0.39310 0.38130 0.61450 0.0326(5) Uiso 1.00000 H
H15 0.44940 0.31540 0.18870 0.0326(5) Uiso 1.00000 H
H16A 0.41950 0.21460 0.35830 0.0326(5) Uiso 1.00000 H
H16B 0.45920 0.25210 0.57630 0.0326(5) Uiso 1.00000 H
HO11 0.33379 0.58747 0.75049 0.0326(5) Uiso 1.00000 H
HO12 0.45349 0.56125 0.27003 0.0326(5) Uiso 1.00000 H
HO13 0.45930 0.42230 -0.03062 0.0326(5) Uiso 1.00000 H
HO14 0.47024 0.36535 0.75735 0.0326(5) Uiso 1.00000 H
HO15 0.33798 0.32362 0.20605 0.0326(5) Uiso 1.00000 H
HO16 0.34860 0.26271 0.60495 0.0326(5) Uiso 1.00000 H
C21 0.10186(15) 0.22078(19) 0.3416(9) 0.0339(6) Uiso 1.00000 C
C22 0.07691(11) 0.27904(15) 0.1977(7) 0.0339(6) Uiso 1.00000 C
C23 0.11906(12) 0.31472(16) 0.0233(7) 0.0339(6) Uiso 1.00000 C
C24 0.16296(11) 0.34940(16) 0.1958(7) 0.0339(6) Uiso 1.00000 C
C25 0.20804(11) 0.37951(16) 0.0202(7) 0.0339(6) Uiso 1.00000 C
C26 0.25327(19) 0.41219(17) 0.1870(10) 0.0339(6) Uiso 1.00000 C
O21 0.06459(13) 0.19346(18) 0.5354(7) 0.0339(6) Uiso 1.00000 O
O22 0.03162(13) 0.25723(19) 0.0365(7) 0.0339(6) Uiso 1.00000 O
O23 0.09113(15) 0.36106(15) -0.1473(7) 0.0339(6) Uiso 1.00000 O
O24 0.13952(14) 0.40146(15) 0.3502(7) 0.0339(6) Uiso 1.00000 O
O25 0.23291(16) 0.32992(16) -0.1452(8) 0.0339(6) Uiso 1.00000 O
O26 0.27807(15) 0.36617(14) 0.3701(8) 0.0339(6) Uiso 1.00000 O
H21A 0.11220 0.18740 0.20330 0.0339(6) Uiso 1.00000 H
H21B 0.13600 0.23520 0.44210 0.0339(6) Uiso 1.00000 H
H22 0.06270 0.30980 0.34040 0.0339(6) Uiso 1.00000 H
H23 0.13780 0.28240 -0.09810 0.0339(6) Uiso 1.00000 H
H24 0.17990 0.31740 0.32540 0.0339(6) Uiso 1.00000 H
H25 0.19110 0.41260 -0.10430 0.0339(6) Uiso 1.00000 H
H26A 0.28180 0.43010 0.06020 0.0339(6) Uiso 1.00000 H
H26B 0.23710 0.44880 0.29640 0.0339(6) Uiso 1.00000 H
HO21 0.06385 0.15432 0.55250 0.0339(6) Uiso 1.00000 H
HO22 0.04755 0.23840 -0.14054 0.0339(6) Uiso 1.00000 H
HO23 0.10669 0.35595 -0.28832 0.0339(6) Uiso 1.00000 H
HO24 0.13148 0.41060 0.50022 0.0339(6) Uiso 1.00000 H
HO25 0.21536 0.32980 -0.26875 0.0339(6) Uiso 1.00000 H
HO26 0.28423 0.38638 0.50852 0.0339(6) Uiso 1.00000 H
C31 0.4478(2) 0.10689(15) 0.9420(12) 0.0521(6) Uiso 1.00000 C
C32 0.41397(10) 0.05197(16) 0.8158(7) 0.0521(6) Uiso 1.00000 C
C33 0.36336(11) 0.07649(19) 0.6578(7) 0.0521(6) Uiso 1.00000 C
C34 0.31614(11) 0.10469(16) 0.8290(7) 0.0521(6) Uiso 1.00000 C
C35 0.26915(11) 0.13216(16) 0.6570(7) 0.0521(6) Uiso 1.00000 C
C36 0.22303(14) 0.1562(2) 0.8399(9) 0.0521(6) Uiso 1.00000 C
O31 0.48932(15) 0.0791(2) 1.1122(8) 0.0521(6) Uiso 1.00000 O
O32 0.45244(14) 0.0260(2) 0.6236(7) 0.0521(6) Uiso 1.00000 O
O33 0.34700(17) 0.02917(17) 0.4592(7) 0.0521(6) Uiso 1.00000 O
O34 0.29366(15) 0.05072(15) 0.9758(9) 0.0521(6) Uiso 1.00000 O
O35 0.29054(15) 0.18453(16) 0.5000(9) 0.0521(6) Uiso 1.00000 O
O36 0.24119(16) 0.20219(16) 1.0400(8) 0.0521(6) Uiso 1.00000 O
H31A 0.46510 0.13340 0.79340 0.0521(6) Uiso 1.00000 H
H31B 0.42330 0.13560 1.05490 0.0521(6) Uiso 1.00000 H
H32 0.40350 0.01890 0.95710 0.0521(6) Uiso 1.00000 H
H33 0.37720 0.11400 0.54720 0.0521(6) Uiso 1.00000 H
H34 0.33020 0.13830 0.95990 0.0521(6) Uiso 1.00000 H
H35 0.25490 0.09770 0.53100 0.0521(6) Uiso 1.00000 H
H36A 0.19430 0.17720 0.72210 0.0521(6) Uiso 1.00000 H
H36B 0.20640 0.11820 0.93680 0.0521(6) Uiso 1.00000 H
HO31 0.52151 0.07209 1.03566 0.0521(6) Uiso 1.00000 H
HO32 0.43449 0.00434 0.43925 0.0521(6) Uiso 1.00000 H
HO33 0.32332 0.00529 0.52058 0.0521(6) Uiso 1.00000 H
HO34 0.30225 0.05733 1.11887 0.0521(6) Uiso 1.00000 H
HO35 0.31953 0.17597 0.44736 0.0521(6) Uiso 1.00000 H
HO36 0.23909 0.23850 0.95956 0.0521(6) Uiso 1.00000 H
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C11 O11 . . 1.432(5) yes
C11 C12 . . 1.527(5) yes
C11 H11A . . 0.995 no
C11 H11B . . 1.007 no
C12 O12 . . 1.426(4) yes
C12 C13 . . 1.533(4) yes
C12 H12 . . 1.001 no
C13 O13 . . 1.427(5) yes
C13 C14 . . 1.528(4) yes
C13 H13 . . 1.000 no
C14 O14 . . 1.430(4) yes
C14 C15 . . 1.529(4) yes
C14 H14 . . 1.001 no
C15 O15 . . 1.426(5) yes
C15 C16 . . 1.520(5) yes
C15 H15 . . 1.000 no
C16 O16 . . 1.418(6) yes
C16 H16A . . 0.998 no
C16 H16B . . 1.002 no
O11 HO11 . . 0.951 no
O12 HO12 . . 0.729 no
O13 HO13 . . 0.807 no
O14 HO14 . . 0.783 no
O15 HO15 . . 0.880 no
O16 HO16 . . 0.823 no
C21 O21 . . 1.424(5) yes
C21 C22 . . 1.515(5) yes
C21 H21A . . 0.994 no
C21 H21B . . 1.007 no
C22 O22 . . 1.424(4) yes
C22 C23 . . 1.520(4) yes
C22 H22 . . 1.001 no
C23 O23 . . 1.435(5) yes
C23 C24 . . 1.534(4) yes
C23 H23 . . 0.999 no
C24 O24 . . 1.427(4) yes
C24 C25 . . 1.521(4) yes
C24 H24 . . 1.000 no
C25 O25 . . 1.433(5) yes
C25 C26 . . 1.523(5) yes
C25 H25 . . 1.000 no
C26 O26 . . 1.433(5) yes
C26 H26A . . 0.999 no
C26 H26B . . 1.002 no
O21 HO21 . . 0.810 no
O22 HO22 . . 1.021 no
O23 HO23 . . 0.791 no
O24 HO24 . . 0.779 no
O25 HO25 . . 0.737 no
O26 HO26 . . 0.806 no
C31 O31 . . 1.425(6) yes
C31 C32 . . 1.526(5) yes
C31 H31A . . 0.999 no
C31 H31B . . 1.002 no
C32 O32 . . 1.426(4) yes
C32 C33 . . 1.536(4) yes
C32 H32 . . 1.000 no
C33 O33 . . 1.428(5) yes
C33 C34 . . 1.532(4) yes
C33 H33 . . 0.999 no
C34 O34 . . 1.429(5) yes
C34 C35 . . 1.524(4) yes
C34 H34 . . 1.000 no
C35 O35 . . 1.420(5) yes
C35 C36 . . 1.514(5) yes
C35 H35 . . 0.999 no
C36 O36 . . 1.428(6) yes
C36 H36A . . 1.001 no
C36 H36B . . 0.999 no
O31 HO31 . . 0.878 no
O32 HO32 . . 1.093 no
O33 HO33 . . 0.814 no
O34 HO34 . . 0.739 no
O35 HO35 . . 0.770 no
O36 HO36 . . 0.845 no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 5576
|
1101133.cif | #------------------------------------------------------------------------------
#$Date: 2018-06-14 04:32:00 +0300 (Thu, 14 Jun 2018) $
#$Revision: 208360 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/11/1101133.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101133
loop_
_publ_author_name
'Juan M. Salas'
'Miguel Quir\'os'
'M. Angustias Romero'
'M. Purificaci\'on S\'anchez'
'Miguel A. Salas'
'Rosario Vilaplana'
_publ_section_title
;
Metal complexes of theophylline-7-acetic acid. Crystal structure
of a nickel(II) compound containing non-coordinated
theophylline-7-acetate ion
;
_journal_name_full Polyhedron
_journal_page_first 611
_journal_page_last 616
_journal_paper_doi 10.1016/0277-5387(94)00279-N
_journal_volume 14
_journal_year 1995
_chemical_formula_sum 'C18 H38 N8 Ni O18'
_chemical_formula_weight 713.23
_space_group_crystal_system triclinic
_space_group_IT_number 2
_space_group_name_Hall '-P 1'
_space_group_name_H-M_alt 'P -1'
_cell_angle_alpha 105.37(1)
_cell_angle_beta 95.31(2)
_cell_angle_gamma 115.17(1)
_cell_formula_units_Z 1
_cell_length_a 8.148(3)
_cell_length_b 9.104(2)
_cell_length_c 11.854(3)
_cell_measurement_temperature 293
_cell_volume 745.8(4)
_diffrn_ambient_temperature 293
_exptl_crystal_density_diffrn 1.59
_refine_ls_R_factor_obs 0.045
_refine_ls_wR_factor_obs 0.042
_cod_depositor_comments
;
Updating space group information and adding the symmetry operation list.
Antanas Vaitkus,
2018-06-14
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
;
_cod_original_formula_sum 'C18 H38 N8 Ni O18 '
_cod_database_code 1101133
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ni 0.0231(2) 0.0186(2) 0.0278(2) 0.0080(2) 0.0039(2) 0.0070(2)
N1 0.033(1) 0.034(1) 0.0269(9) 0.0170(8) 0.0012(8) 0.0079(8)
C1 0.053(2) 0.050(2) 0.032(1) 0.027(1) -0.006(1) 0.009(1)
C2 0.031(1) 0.031(1) 0.031(1) 0.014(1) 0.0044(9) 0.0072(9)
O2 0.050(1) 0.0319(9) 0.0331(9) 0.0173(8) -0.0044(8) -0.0007(7)
N3 0.038(1) 0.0268(9) 0.031(1) 0.0170(8) 0.0008(8) 0.0057(8)
C3 0.067(2) 0.029(1) 0.044(1) 0.023(1) -0.003(1) 0.009(1)
C4 0.026(1) 0.029(1) 0.028(1) 0.0137(9) 0.0030(8) 0.0051(9)
C5 0.027(1) 0.025(1) 0.029(1) 0.0132(9) 0.0052(8) 0.0046(8)
C6 0.029(1) 0.032(1) 0.032(1) 0.0160(9) 0.0075(9) 0.0102(9)
O6 0.053(1) 0.0376(9) 0.043(1) 0.0260(8) 0.0052(8) 0.0156(8)
N7 0.029(1) 0.0278(9) 0.033(1) 0.0145(8) 0.0007(8) 0.0024(8)
C8 0.039(1) 0.037(1) 0.035(1) 0.021(1) -0.005(1) 0.002(1)
N9 0.040(1) 0.034(1) 0.032(1) 0.0220(9) -0.0032(8) 0.0044(8)
C10 0.027(1) 0.024(1) 0.039(1) 0.0085(9) 0.0057(9) 0.0028(9)
C11 0.029(1) 0.024(1) 0.026(1) 0.0116(9) 0.0032(9) 0.0077(8)
O11 0.0319(9) 0.0270(8) 0.054(1) 0.0090(7) 0.0162(8) 0.0148(7)
O12 0.0367(9) 0.0243(8) 0.050(1) 0.0149(7) 0.0113(8) 0.0085(7)
O1W 0.044(1) 0.0294(8) 0.0347(9) 0.0145(8) 0.0144(7) 0.0098(7)
O2W 0.0266(8) 0.0275(8) 0.050(1) 0.0079(7) -0.0032(7) 0.0149(7)
O3W 0.0364(9) 0.0265(8) 0.0408(9) 0.0168(7) 0.0114(7) 0.0131(7)
O4W 0.096(2) 0.041(1) 0.049(1) 0.035(1) -0.018(1) -0.0008(9)
O5W 0.066(1) 0.074(1) 0.047(1) 0.049(1) 0.004(1) -0.003(1)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
Ni 0.50000 0.50000 0.50000 0.0242(2) Uani
N1 0.7319(3) 0.4183(2) -0.0226(2) 0.0318(8) Uani
C1 0.6115(4) 0.3860(4) -0.1362(2) 0.046(1) Uani
H11 0.6391(4) 0.4995(4) -0.1363(2) 0.076(3) Uiso
H12 0.4814(4) 0.3222(4) -0.1390(2) 0.076(3) Uiso
H13 0.6407(4) 0.3277(4) -0.2053(2) 0.076(3) Uiso
C2 0.7416(3) 0.2751(3) -0.0074(2) 0.0318(9) Uani
O2 0.6619(2) 0.1337(2) -0.0880(1) 0.0428(8) Uani
N3 0.8460(3) 0.2984(2) 0.0992(2) 0.0326(8) Uani
C3 0.8577(4) 0.1508(3) 0.1195(2) 0.048(1) Uani
H31 0.9271(4) 0.1846(3) 0.2000(2) 0.076(3) Uiso
H32 0.9194(4) 0.1108(3) 0.0631(2) 0.076(3) Uiso
H33 0.7343(4) 0.0598(3) 0.1080(2) 0.076(3) Uiso
C4 0.9325(3) 0.4588(3) 0.1873(2) 0.0287(9) Uani
C5 0.9206(3) 0.5974(3) 0.1701(2) 0.0279(9) Uani
C6 0.8187(3) 0.5863(3) 0.0621(2) 0.0300(9) Uani
O6 0.8037(2) 0.7059(2) 0.0399(2) 0.0424(8) Uani
N7 1.0262(2) 0.7334(2) 0.2763(2) 0.0319(8) Uani
C8 1.0898(3) 0.6676(3) 0.3481(2) 0.039(1) Uani
H8 1.1656(3) 0.7345(3) 0.4284(2) 0.076(3) Uiso
N9 1.0374(3) 0.5005(2) 0.2971(2) 0.0361(9) Uani
C10 1.0508(3) 0.9086(3) 0.3099(2) 0.0335(9) Uani
H101 1.1615(3) 0.9822(3) 0.3733(2) 0.076(3) Uiso
H102 1.0651(3) 0.9454(3) 0.2410(2) 0.076(3) Uiso
C11 0.8870(3) 0.9247(2) 0.3534(2) 0.0270(9) Uani
O11 0.7465(2) 0.7919(2) 0.3471(2) 0.0389(7) Uani
O12 0.9076(2) 1.0751(2) 0.3917(2) 0.0377(7) Uani
O1W 0.6060(2) 0.4646(2) 0.3506(2) 0.0370(7) Uani
H11W 0.548(4) 0.391(3) 0.282(2) 0.079(3) Uiso
H12W 0.666(4) 0.554(3) 0.335(3) 0.079(3) Uiso
O2W 0.7676(2) 0.6499(2) 0.6057(2) 0.0369(7) Uani
H21W 0.864(4) 0.733(3) 0.596(3) 0.079(3) Uiso
H22W 0.820(4) 0.596(4) 0.630(3) 0.079(3) Uiso
O3W 0.4884(2) 0.7111(2) 0.4771(2) 0.0333(7) Uani
H31W 0.487(5) 0.792(3) 0.532(2) 0.079(3) Uiso
H32W 0.559(4) 0.755(4) 0.435(3) 0.079(3) Uiso
O4W 0.4126(4) 0.2223(3) 0.1259(2) 0.067(1) Uani
H41W 0.351(4) 0.115(2) 0.118(3) 0.079(3) Uiso
H42W 0.328(4) 0.232(4) 0.081(3) 0.079(3) Uiso
O5W 0.5413(3) 1.0459(3) 0.3475(2) 0.062(1) Uani
H51W 0.649(3) 1.046(4) 0.360(3) 0.079(3) Uiso
H52W 0.501(5) 1.011(4) 0.273(2) 0.079(3) Uiso
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni O1W# 2.050(2) '####' yes
Ni O2W# 2.060(2) '####' yes
Ni O3W# 2.050(2) '####' yes
N1 C1 1.470(3) . yes
C1 H11 0.96000 . no
C1 H12 0.96000 . no
C1 H13 0.96000 . no
N1 C2 1.396(4) . yes
C2 O2 1.231(2) . yes
C2 N3 1.368(3) . yes
N3 C3 1.466(4) . yes
C3 H31 0.96000 . no
C3 H32 0.96000 . no
C3 H33 0.96000 . no
N3 C4 1.379(2) . yes
C4 C5 1.371(4) . yes
N1 C6 1.408(3) . yes
C5 C6 1.415(3) . yes
C6 O6 1.237(4) . yes
C5 N7 1.387(2) . yes
N7 C8 1.344(4) . yes
C8 H8 0.96000 . no
C4 N9 1.351(3) . yes
C8 N9 1.332(3) . yes
N7 C10 1.456(3) . yes
C10 H101 0.96000 . no
C10 H102 0.96000 . no
C10 C11 1.524(4) . yes
C11 O11 1.239(2) . yes
C11 O12 1.253(3) . yes
Ni O1W 2.050(2) . yes
O1W H11W 0.84(2) . no
O1W H12W 0.84(3) . no
Ni O2W 2.060(2) . yes
O2W H21W 0.87(3) . no
O2W H22W 0.86(4) . no
Ni O3W 2.050(2) . yes
O3W H31W 0.85(3) . no
O3W H32W 0.84(3) . no
O4W H41W 0.86(2) . no
O4W H42W 0.88(4) . no
O5W H51W 0.88(3) . no
O5W H52W 0.84(2) . no
|
1101134.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/11/1101134.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101134
loop_
_publ_author_name
'G. Cervantes'
'V. Moreno'
'E. Molins'
'Miguel Quir\'os'
_publ_section_title
;
Pd(II) and Pt(II) D-penicillamine complexes. Crystal structure
of a tridentate D-penicillamine cluster of Pd(II)
;
_journal_name_full Polyhedron
_journal_page_first 3343
_journal_page_last 3350
_journal_paper_doi 10.1016/S0277-5387(98)00114-4
_journal_volume 17
_journal_year 1998
_chemical_formula_sum 'C15 H31.75 Cl0.88 K0.88 N3 O8.38 Pd3 S3'
_chemical_formula_weight 868.80
_space_group_IT_number 1
_symmetry_cell_setting triclinic
_symmetry_space_group_name_Hall 'P 1'
_symmetry_space_group_name_H-M 'P 1'
_cell_angle_alpha 91.190(10)
_cell_angle_beta 94.500(10)
_cell_angle_gamma 108.670(10)
_cell_formula_units_Z 4
_cell_length_a 11.0760(10)
_cell_length_b 11.045(2)
_cell_length_c 24.728(2)
_cell_measurement_temperature 293(2)
_cell_volume 2853.7(6)
_diffrn_ambient_temperature 293(2)
_exptl_crystal_density_diffrn 2.022
_refine_ls_R_factor_obs 0.0585
_refine_ls_wR_factor_obs 0.1454
_cod_database_code 1101134
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pd1A 0.0203(4) 0.0235(5) 0.0240(6) 0.0038(4) 0.0027(4) 0.0090(4)
Pd2A 0.0229(4) 0.0196(5) 0.0243(6) 0.0053(4) 0.0054(4) 0.0081(4)
Pd3A 0.0203(4) 0.0221(5) 0.0228(6) 0.0034(4) 0.0018(3) 0.0074(4)
S1A 0.0261(15) 0.022(2) 0.026(2) 0.0052(13) 0.0025(12) 0.0077(12)
S2A 0.0253(14) 0.027(2) 0.023(2) 0.0025(13) 0.0035(12) 0.0102(12)
S3A 0.0276(15) 0.024(2) 0.019(2) 0.0036(12) 0.0031(12) 0.0097(12)
Pd1B 0.0208(4) 0.0237(5) 0.0245(6) 0.0035(4) 0.0030(4) 0.0094(4)
Pd2B 0.0166(4) 0.0261(5) 0.0241(6) 0.0014(4) 0.0022(3) 0.0074(4)
Pd3B 0.0206(4) 0.0240(5) 0.0229(6) 0.0043(4) 0.0030(4) 0.0090(4)
S1B 0.0220(14) 0.030(2) 0.020(2) 0.0036(13) 0.0018(11) 0.0082(12)
S2B 0.0250(15) 0.031(2) 0.021(2) 0.0013(13) 0.0026(12) 0.0114(13)
S3B 0.0219(14) 0.029(2) 0.020(2) 0.0020(13) 0.0009(11) 0.0099(12)
Pd1C 0.0378(6) 0.0353(6) 0.0243(7) 0.0054(5) 0.0001(4) 0.0148(5)
Pd2C 0.0296(5) 0.0389(6) 0.0295(7) 0.0028(5) 0.0054(4) 0.0127(5)
Pd3C 0.0396(6) 0.0370(6) 0.0250(7) 0.0048(5) -0.0014(5) 0.0098(5)
S1C 0.035(2) 0.043(2) 0.021(2) 0.004(2) 0.0035(14) 0.016(2)
S2C 0.052(2) 0.038(2) 0.026(2) 0.002(2) 0.000(2) 0.020(2)
S3C 0.033(2) 0.042(2) 0.024(2) 0.009(2) 0.0044(14) 0.015(2)
Pd1D 0.0305(5) 0.0329(6) 0.0271(7) 0.0088(5) 0.0047(4) 0.0098(4)
Pd2D 0.0322(5) 0.0248(5) 0.0269(7) 0.0036(4) 0.0067(4) 0.0071(4)
Pd3D 0.0331(5) 0.0335(6) 0.0279(7) 0.0079(5) 0.0077(4) 0.0068(5)
S1D 0.038(2) 0.028(2) 0.027(2) 0.0057(14) 0.0060(14) 0.0106(15)
S2D 0.036(2) 0.040(2) 0.027(2) 0.007(2) 0.0077(14) 0.016(2)
S3D 0.038(2) 0.026(2) 0.024(2) 0.0000(14) 0.0011(14) 0.0090(14)
K1 0.0284(14) 0.033(2) 0.030(2) 0.0062(13) 0.0032(11) 0.0115(12)
K2 0.0296(15) 0.035(2) 0.049(3) 0.004(2) 0.0025(14) 0.0055(13)
Cl1 0.058(2) 0.033(2) 0.047(3) 0.007(2) 0.005(2) 0.017(2)
Cl2 0.026(2) 0.059(3) 0.050(3) 0.005(2) 0.004(2) 0.015(2)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Pd1A Pd 0.0000 0.0000 0.0000 0.0221(2) Uani 1 d . .
Pd2A Pd 0.28381(12) 0.14147(13) 0.00511(6) 0.0217(2) Uani 1 d . .
Pd3A Pd 0.09199(12) 0.30472(13) -0.01264(6) 0.0216(2) Uani 1 d . .
C11A C 0.3094(10) 0.4585(11) -0.0758(5) 0.026(3) Uiso 1 d D .
O11A O 0.1937(8) 0.4291(10) -0.0668(5) 0.031(2) Uiso 1 d D .
O21A O 0.3565(9) 0.5384(10) -0.1090(5) 0.035(2) Uiso 1 d D .
C21A C 0.4009(10) 0.4075(10) -0.0403(4) 0.021(2) Uiso 1 d D .
H11A H 0.4886(10) 0.4491(10) -0.0486(4) 0.050 Uiso 1 d R .
N1A N 0.3659(11) 0.2665(9) -0.0542(5) 0.031(3) Uiso 1 d D .
H21A H 0.4358(11) 0.2495(9) -0.0626(5) 0.050 Uiso 1 d R .
H31A H 0.3080(11) 0.2482(9) -0.0802(5) 0.050 Uiso 1 d R .
C31A C 0.4002(12) 0.4326(11) 0.0208(5) 0.029(3) Uiso 1 d D .
C41A C 0.3925(14) 0.5674(12) 0.0328(7) 0.035(3) Uiso 1 d D .
H41A H 0.3198(14) 0.5788(12) 0.0147(7) 0.070 Uiso 1 d R .
H51A H 0.4691(14) 0.6315(12) 0.0248(7) 0.070 Uiso 1 d R .
H61A H 0.3840(14) 0.5753(12) 0.0668(7) 0.070 Uiso 1 d R .
C51A C 0.5205(13) 0.4192(16) 0.0504(7) 0.041(4) Uiso 1 d D .
H71A H 0.5283(13) 0.3367(16) 0.0435(7) 0.070 Uiso 1 d R .
H81A H 0.5108(13) 0.4285(16) 0.0842(7) 0.070 Uiso 1 d R .
H91A H 0.5959(13) 0.4847(16) 0.0422(7) 0.070 Uiso 1 d R .
S1A S 0.2626(3) 0.3159(3) 0.0473(2) 0.0247(7) Uani 1 d . .
C12A C -0.1864(11) 0.0555(10) -0.0865(5) 0.027(3) Uiso 1 d D .
O12A O -0.1242(10) -0.0159(10) -0.0701(5) 0.040(3) Uiso 1 d D .
O22A O -0.2497(10) 0.0343(10) -0.1319(4) 0.036(2) Uiso 1 d D .
C22A C -0.1866(10) 0.1764(9) -0.0546(4) 0.021(2) Uiso 1 d D .
H12A H -0.2608(10) 0.1995(9) -0.0675(4) 0.050 Uiso 1 d R .
N2A N -0.0699(9) 0.2825(10) -0.0665(5) 0.027(2) Uiso 1 d D .
H22A H -0.0880(9) 0.3564(10) -0.0674(5) 0.050 Uiso 1 d R .
H32A H -0.0486(9) 0.2655(10) -0.0959(5) 0.050 Uiso 1 d R .
C32A C -0.1965(11) 0.1662(10) 0.0062(5) 0.024(3) Uiso 1 d D .
C42A C -0.3003(13) 0.0467(12) 0.0207(7) 0.036(3) Uiso 1 d D .
H42A H -0.2890(13) -0.0283(12) 0.0063(7) 0.070 Uiso 1 d R .
H52A H -0.3836(13) 0.0503(12) 0.0101(7) 0.070 Uiso 1 d R .
H62A H -0.2926(13) 0.0431(12) 0.0554(7) 0.070 Uiso 1 d R .
C52A C -0.2178(16) 0.2859(13) 0.0294(7) 0.044(4) Uiso 1 d D .
H72A H -0.1545(16) 0.3622(13) 0.0204(7) 0.070 Uiso 1 d R .
H82A H -0.2105(16) 0.2809(13) 0.0640(7) 0.070 Uiso 1 d R .
H92A H -0.3016(16) 0.2881(13) 0.0187(7) 0.070 Uiso 1 d R .
S2A S -0.0390(3) 0.1691(3) 0.0406(2) 0.0246(7) Uani 1 d . .
C13A C 0.2702(10) -0.1212(10) -0.0382(5) 0.025(3) Uiso 1 d D .
O13A O 0.3201(9) -0.0023(8) -0.0390(5) 0.034(2) Uiso 1 d D .
O23A O 0.3107(10) -0.1971(10) -0.0638(5) 0.040(3) Uiso 1 d D .
C23A C 0.1558(9) -0.1826(12) -0.0058(4) 0.025(3) Uiso 1 d D .
H13A H 0.1395(9) -0.2751(12) -0.0090(4) 0.050 Uiso 1 d R .
N3A N 0.0386(10) -0.1596(12) -0.0313(5) 0.031(3) Uiso 1 d D .
H23A H -0.0298(10) -0.2301(12) -0.0299(5) 0.050 Uiso 1 d R .
H33A H 0.0514(10) -0.1465(12) -0.0626(5) 0.050 Uiso 1 d R .
C33A C 0.1766(10) -0.1464(12) 0.0545(4) 0.025(3) Uiso 1 d D .
C43A C 0.3092(11) -0.1420(15) 0.0781(7) 0.036(3) Uiso 1 d D .
H43A H 0.3750(11) -0.0857(15) 0.0608(7) 0.070 Uiso 1 d R .
H53A H 0.3165(11) -0.2263(15) 0.0768(7) 0.070 Uiso 1 d R .
H63A H 0.3186(11) -0.1110(15) 0.1112(7) 0.070 Uiso 1 d R .
C53A C 0.0764(13) -0.2394(16) 0.0849(7) 0.043(4) Uiso 1 d D .
H73A H -0.0085(13) -0.2462(16) 0.0717(7) 0.070 Uiso 1 d R .
H83A H 0.0891(13) -0.2070(16) 0.1179(7) 0.070 Uiso 1 d R .
H93A H 0.0869(13) -0.3224(16) 0.0836(7) 0.070 Uiso 1 d R .
S3A S 0.1594(3) 0.0135(3) 0.0649(2) 0.0230(6) Uani 1 d . .
Pd1B Pd 0.47553(12) 0.44029(13) 0.74177(6) 0.0224(2) Uani 1 d . .
Pd2B Pd 0.61537(12) 0.72271(14) 0.73654(7) 0.0221(2) Uani 1 d . .
Pd3B Pd 0.78417(12) 0.53590(14) 0.75455(7) 0.0220(2) Uani 1 d . .
C11B C 0.9604(10) 0.7736(9) 0.8162(5) 0.021(2) Uiso 1 d D .
O11B O 0.9258(9) 0.6545(8) 0.8084(5) 0.030(2) Uiso 1 d D .
O21B O 1.0489(9) 0.8323(9) 0.8505(4) 0.034(2) Uiso 1 d D .
C21B C 0.8962(10) 0.8553(11) 0.7820(4) 0.023(3) Uiso 1 d D .
H11B H 0.9410(10) 0.9457(11) 0.7911(4) 0.050 Uiso 1 d R .
N1B N 0.7598(9) 0.8259(11) 0.7954(5) 0.027(2) Uiso 1 d D .
H21B H 0.7459(9) 0.8991(11) 0.8038(5) 0.050 Uiso 1 d R .
H31B H 0.7503(9) 0.7774(11) 0.8214(5) 0.050 Uiso 1 d R .
C31B C 0.9033(11) 0.8352(12) 0.7213(5) 0.026(3) Uiso 1 d D .
C41B C 1.0324(12) 0.8214(14) 0.7089(7) 0.033(3) Uiso 1 d D .
H41B H 1.0509(12) 0.7567(14) 0.7278(7) 0.070 Uiso 1 d R .
H51B H 1.0999(12) 0.9013(14) 0.7156(7) 0.070 Uiso 1 d R .
H61B H 1.0258(12) 0.7971(14) 0.6751(7) 0.070 Uiso 1 d R .
C51B C 0.8813(17) 0.9427(16) 0.6894(7) 0.050(4) Uiso 1 d D .
H71B H 0.8025(17) 0.9555(16) 0.6962(7) 0.070 Uiso 1 d R .
H81B H 0.8766(17) 0.9169(16) 0.6559(7) 0.070 Uiso 1 d R .
H91B H 0.9507(17) 1.0211(16) 0.6964(7) 0.070 Uiso 1 d R .
S1B S 0.7756(3) 0.6872(3) 0.6946(2) 0.0238(7) Uani 1 d . .
C12B C 0.5594(10) 0.2814(12) 0.8285(5) 0.024(3) Uiso 1 d D .
O12B O 0.4829(10) 0.3380(11) 0.8113(5) 0.039(3) Uiso 1 d D .
O22B O 0.5533(10) 0.2333(10) 0.8737(4) 0.036(2) Uiso 1 d D .
C22B C 0.6687(9) 0.2714(10) 0.7957(4) 0.020(2) Uiso 1 d D .
H12B H 0.6970(9) 0.2018(10) 0.8083(4) 0.050 Uiso 1 d R .
N2B N 0.7793(9) 0.3924(10) 0.8066(5) 0.025(2) Uiso 1 d D .
H22B H 0.8530(9) 0.3741(10) 0.8075(5) 0.050 Uiso 1 d R .
H32B H 0.7737(9) 0.4245(10) 0.8361(5) 0.050 Uiso 1 d R .
C32B C 0.6402(10) 0.2419(12) 0.7348(5) 0.030(3) Uiso 1 d D .
C42B C 0.7507(13) 0.2127(16) 0.7100(7) 0.042(4) Uiso 1 d D .
H42B H 0.8300(13) 0.2796(16) 0.7191(7) 0.070 Uiso 1 d R .
H52B H 0.7328(13) 0.2081(16) 0.6755(7) 0.070 Uiso 1 d R .
H62B H 0.7574(13) 0.1325(16) 0.7204(7) 0.070 Uiso 1 d R .
C52B C 0.5176(12) 0.1312(15) 0.7201(7) 0.042(4) Uiso 1 d D .
H72B H 0.4470(12) 0.1455(15) 0.7345(7) 0.070 Uiso 1 d R .
H82B H 0.5267(12) 0.0518(15) 0.7304(7) 0.070 Uiso 1 d R .
H92B H 0.5021(12) 0.1274(15) 0.6855(7) 0.070 Uiso 1 d R .
S2B S 0.6309(3) 0.3879(4) 0.7016(2) 0.0252(7) Uani 1 d . .
C13B C 0.3677(9) 0.7223(10) 0.7804(5) 0.022(2) Uiso 1 d D .
O13B O 0.4863(8) 0.7741(10) 0.7805(5) 0.034(2) Uiso 1 d D .
O23B O 0.3002(9) 0.7727(10) 0.8047(5) 0.037(2) Uiso 1 d D .
C23B C 0.2940(11) 0.5967(9) 0.7477(4) 0.026(3) Uiso 1 d D .
H13B H 0.2027(11) 0.5804(9) 0.7508(4) 0.050 Uiso 1 d R .
N3B N 0.3302(11) 0.4902(10) 0.7741(5) 0.031(3) Uiso 1 d D .
H23B H 0.2604(11) 0.4204(10) 0.7741(5) 0.050 Uiso 1 d R .
H33B H 0.3572(11) 0.5170(10) 0.8052(5) 0.050 Uiso 1 d R .
C33B C 0.3119(11) 0.5989(10) 0.6873(4) 0.025(3) Uiso 1 d D .
C43B C 0.3082(13) 0.7240(11) 0.6631(6) 0.032(3) Uiso 1 d D .
H43B H 0.3701(13) 0.7963(11) 0.6804(6) 0.070 Uiso 1 d R .
H53B H 0.2245(13) 0.7318(11) 0.6638(6) 0.070 Uiso 1 d R .
H63B H 0.3282(13) 0.7210(11) 0.6301(6) 0.070 Uiso 1 d R .
C53B C 0.2085(14) 0.4870(13) 0.6571(7) 0.042(4) Uiso 1 d D .
H73B H 0.2060(14) 0.4069(13) 0.6705(7) 0.070 Uiso 1 d R .
H83B H 0.2300(14) 0.4874(13) 0.6242(7) 0.070 Uiso 1 d R .
H93B H 0.1262(14) 0.4983(13) 0.6578(7) 0.070 Uiso 1 d R .
S3B S 0.4682(3) 0.5788(3) 0.6766(2) 0.0235(7) Uani 1 d . .
Pd1C Pd 0.75139(14) 0.18213(15) 0.50002(7) 0.0319(3) Uani 1 d . .
Pd2C Pd 0.92866(14) 0.0251(2) 0.52271(7) 0.0321(3) Uani 1 d . .
Pd3C Pd 1.04598(14) 0.33035(15) 0.51865(7) 0.0347(3) Uani 1 d . .
C11C C 1.2535(15) 0.2398(13) 0.4749(7) 0.052(5) Uiso 1 d D .
O11C O 1.2005(12) 0.3250(12) 0.4786(6) 0.052(3) Uiso 1 d D .
O21C O 1.3533(16) 0.2605(18) 0.4515(9) 0.095(6) Uiso 1 d D .
C21C C 1.2143(12) 0.1191(11) 0.5079(5) 0.036(3) Uiso 1 d D .
H11C H 1.2777(12) 0.0754(11) 0.5044(5) 0.050 Uiso 1 d R .
N1C N 1.0879(12) 0.0296(13) 0.4841(6) 0.046(4) Uiso 1 d D .
H21C H 1.0924(12) -0.0502(13) 0.4812(6) 0.050 Uiso 1 d R .
H31C H 1.0757(12) 0.0556(13) 0.4541(6) 0.050 Uiso 1 d R .
C31C C 1.2117(13) 0.1451(12) 0.5684(5) 0.035(3) Uiso 1 d D .
C41C C 1.3298(14) 0.2540(14) 0.5917(7) 0.043(4) Uiso 1 d D .
H41C H 1.3401(14) 0.3293(14) 0.5736(7) 0.070 Uiso 1 d R .
H51C H 1.4052(14) 0.2292(14) 0.5912(7) 0.070 Uiso 1 d R .
H61C H 1.3168(14) 0.2719(14) 0.6246(7) 0.070 Uiso 1 d R .
C51C C 1.2004(17) 0.0249(14) 0.5992(7) 0.050(4) Uiso 1 d D .
H71C H 1.1285(17) -0.0460(14) 0.5862(7) 0.070 Uiso 1 d R .
H81C H 1.1888(17) 0.0453(14) 0.6320(7) 0.070 Uiso 1 d R .
H91C H 1.2772(17) 0.0026(14) 0.5986(7) 0.070 Uiso 1 d R .
S1C S 1.0634(4) 0.1819(4) 0.5789(2) 0.0322(8) Uani 1 d . .
C12C C 0.7882(13) 0.4032(12) 0.4260(6) 0.043(4) Uiso 1 d D .
O12C O 0.7393(12) 0.2873(10) 0.4334(6) 0.050(3) Uiso 1 d D .
O22C O 0.7521(14) 0.4515(13) 0.3855(6) 0.065(4) Uiso 1 d D .
C22C C 0.8897(11) 0.4925(14) 0.4671(5) 0.045(4) Uiso 1 d D .
H12C H 0.9060(11) 0.5808(14) 0.4574(5) 0.050 Uiso 1 d R .
N2C N 1.0130(11) 0.4647(14) 0.4656(7) 0.044(3) Uiso 1 d D .
H22C H 1.0785(11) 0.5387(14) 0.4698(7) 0.050 Uiso 1 d R .
H32C H 1.0139(11) 0.4312(14) 0.4359(7) 0.050 Uiso 1 d R .
C32C C 0.8532(12) 0.4905(14) 0.5254(6) 0.041(4) Uiso 1 d D .
C42C C 0.9431(16) 0.6082(18) 0.5590(8) 0.061(5) Uiso 1 d D .
H42C H 1.0306(16) 0.6134(18) 0.5567(8) 0.070 Uiso 1 d R .
H52C H 0.9235(16) 0.5980(18) 0.5921(8) 0.070 Uiso 1 d R .
H62C H 0.9302(16) 0.6852(18) 0.5478(8) 0.070 Uiso 1 d R .
C52C C 0.7158(13) 0.4863(21) 0.5284(9) 0.061(5) Uiso 1 d D .
H72C H 0.6582(13) 0.4150(21) 0.5090(9) 0.070 Uiso 1 d R .
H82C H 0.7046(13) 0.5642(21) 0.5175(9) 0.070 Uiso 1 d R .
H92C H 0.6979(13) 0.4769(21) 0.5617(9) 0.070 Uiso 1 d R .
S2C S 0.8727(4) 0.3471(4) 0.5572(2) 0.0371(9) Uani 1 d . .
C13C C 0.7075(11) -0.1698(12) 0.4576(6) 0.039(4) Uiso 1 d D .
O13C O 0.8255(9) -0.1220(11) 0.4691(6) 0.046(3) Uiso 1 d D .
O23C O 0.6579(13) -0.2749(12) 0.4325(7) 0.064(4) Uiso 1 d D .
C23C C 0.6162(12) -0.1024(12) 0.4774(5) 0.037(3) Uiso 1 d D .
H13C H 0.5293(12) -0.1552(12) 0.4652(5) 0.050 Uiso 1 d R .
N3C N 0.6414(12) 0.0247(10) 0.4523(5) 0.034(3) Uiso 1 d D .
H23C H 0.5666(12) 0.0356(10) 0.4421(5) 0.050 Uiso 1 d R .
H33C H 0.6839(12) 0.0218(10) 0.4261(5) 0.050 Uiso 1 d R .
C33C C 0.6152(13) -0.0914(13) 0.5383(5) 0.037(3) Uiso 1 d D .
C43C C 0.5046(15) -0.0485(17) 0.5544(8) 0.046(4) Uiso 1 d D .
H43C H 0.5002(15) 0.0244(17) 0.5369(8) 0.070 Uiso 1 d R .
H53C H 0.5201(15) -0.0258(17) 0.5884(8) 0.070 Uiso 1 d R .
H63C H 0.4251(15) -0.1170(17) 0.5482(8) 0.070 Uiso 1 d R .
C53C C 0.6199(17) -0.2093(15) 0.5667(7) 0.048(4) Uiso 1 d D .
H73C H 0.6878(17) -0.2376(15) 0.5567(7) 0.070 Uiso 1 d R .
H83C H 0.5399(17) -0.2772(15) 0.5605(7) 0.070 Uiso 1 d R .
H93C H 0.6348(17) -0.1860(15) 0.6007(7) 0.070 Uiso 1 d R .
S3C S 0.7600(4) 0.0451(4) 0.5648(2) 0.0320(8) Uani 1 d . .
Pd1D Pd 0.82520(13) 0.35298(15) 0.24172(7) 0.0300(3) Uani 1 d . .
Pd2D Pd 0.65858(14) 0.52349(14) 0.22050(7) 0.0282(2) Uani 1 d . .
Pd3D Pd 0.96263(14) 0.64511(14) 0.22042(7) 0.0321(3) Uani 1 d . .
C11D C 0.8899(11) 0.8699(12) 0.2636(6) 0.037(3) Uiso 1 d D .
O11D O 0.9744(11) 0.8180(12) 0.2578(6) 0.048(3) Uiso 1 d D .
O21D O 0.9138(13) 0.9735(12) 0.2900(6) 0.059(4) Uiso 1 d D .
C21D C 0.7559(10) 0.8145(12) 0.2324(5) 0.034(3) Uiso 1 d D .
H11D H 0.7135(10) 0.8792(12) 0.2360(5) 0.050 Uiso 1 d R .
N1D N 0.6790(12) 0.6991(11) 0.2598(6) 0.038(3) Uiso 1 d D .
H21D H 0.6011(12) 0.7046(11) 0.2639(6) 0.050 Uiso 1 d R .
H31D H 0.7197(12) 0.7003(11) 0.2893(6) 0.050 Uiso 1 d R .
C31D C 0.7554(11) 0.7891(13) 0.1719(5) 0.033(3) Uiso 1 d D .
C41D C 0.8540(14) 0.8989(16) 0.1471(7) 0.048(4) Uiso 1 d D .
H41D H 0.9370(14) 0.9141(16) 0.1639(7) 0.070 Uiso 1 d R .
H51D H 0.8310(14) 0.9755(16) 0.1488(7) 0.070 Uiso 1 d R .
H61D H 0.8557(14) 0.8744(16) 0.1138(7) 0.070 Uiso 1 d R .
C51D C 0.6230(12) 0.7702(17) 0.1434(7) 0.045(4) Uiso 1 d D .
H71D H 0.5578(12) 0.7033(17) 0.1570(7) 0.070 Uiso 1 d R .
H81D H 0.6274(12) 0.7472(17) 0.1102(7) 0.070 Uiso 1 d R .
H91D H 0.6027(12) 0.8484(17) 0.1452(7) 0.070 Uiso 1 d R .
S1D S 0.7905(4) 0.6374(4) 0.1616(2) 0.0305(8) Uani 1 d . .
C12D C 1.0690(12) 0.4253(14) 0.3151(6) 0.043(4) Uiso 1 d D .
O12D O 0.9548(9) 0.3577(11) 0.3057(5) 0.042(3) Uiso 1 d D .
O22D O 1.1273(15) 0.4278(17) 0.3607(6) 0.081(5) Uiso 1 d D .
C22D C 1.1435(14) 0.5119(11) 0.2732(5) 0.041(4) Uiso 1 d D .
H12D H 1.2348(14) 0.5335(11) 0.2835(5) 0.050 Uiso 1 d R .
N2D N 1.1124(14) 0.6351(11) 0.2728(7) 0.045(3) Uiso 1 d D .
H22D H 1.1843(14) 0.6993(11) 0.2684(7) 0.050 Uiso 1 d R .
H32D H 1.0896(14) 0.6482(11) 0.3024(7) 0.050 Uiso 1 d R .
C32D C 1.1250(14) 0.4541(12) 0.2157(5) 0.037(3) Uiso 1 d D .
C42D C 1.1255(22) 0.3162(14) 0.2141(10) 0.069(6) Uiso 1 d D .
H42D H 1.0640(22) 0.2639(14) 0.2340(10) 0.070 Uiso 1 d R .
H52D H 1.2092(22) 0.3138(14) 0.2248(10) 0.070 Uiso 1 d R .
H62D H 1.1040(22) 0.2844(14) 0.1810(10) 0.070 Uiso 1 d R .
C52D C 1.2273(19) 0.5356(18) 0.1818(8) 0.063(6) Uiso 1 d D .
H72D H 1.2286(19) 0.6229(18) 0.1836(8) 0.070 Uiso 1 d R .
H82D H 1.2050(19) 0.5022(18) 0.1489(8) 0.070 Uiso 1 d R .
H92D H 1.3103(19) 0.5316(18) 0.1927(8) 0.070 Uiso 1 d R .
S2D S 0.9682(4) 0.4569(4) 0.1837(2) 0.0331(8) Uani 1 d . .
C13D C 0.4854(12) 0.3204(11) 0.2850(6) 0.037(3) Uiso 1 d D .
O13D O 0.5317(11) 0.4368(9) 0.2764(5) 0.041(3) Uiso 1 d D .
O23D O 0.3875(12) 0.2761(13) 0.3092(7) 0.064(4) Uiso 1 d D .
C23D C 0.5486(11) 0.2231(12) 0.2658(5) 0.030(3) Uiso 1 d D .
H13D H 0.5011(11) 0.1393(12) 0.2772(5) 0.050 Uiso 1 d R .
N3D N 0.6821(10) 0.2603(12) 0.2921(5) 0.034(3) Uiso 1 d D .
H23D H 0.6974(10) 0.1904(12) 0.3035(5) 0.050 Uiso 1 d R .
H33D H 0.6873(10) 0.3146(12) 0.3174(5) 0.050 Uiso 1 d R .
C33D C 0.5430(12) 0.2040(14) 0.2043(5) 0.037(3) Uiso 1 d D .
C43D C 0.4128(14) 0.1952(19) 0.1758(8) 0.052(5) Uiso 1 d D .
H43D H 0.3861(14) 0.2656(19) 0.1860(8) 0.070 Uiso 1 d R .
H53D H 0.3487(14) 0.1162(19) 0.1818(8) 0.070 Uiso 1 d R .
H63D H 0.4240(14) 0.1989(19) 0.1418(8) 0.070 Uiso 1 d R .
C53D C 0.5797(15) 0.0882(15) 0.1874(7) 0.043(4) Uiso 1 d D .
H73D H 0.6591(15) 0.0903(15) 0.2046(7) 0.070 Uiso 1 d R .
H83D H 0.5895(15) 0.0927(15) 0.1533(7) 0.070 Uiso 1 d R .
H93D H 0.5142(15) 0.0100(15) 0.1933(7) 0.070 Uiso 1 d R .
S3D S 0.6652(4) 0.3407(4) 0.1783(2) 0.0296(8) Uani 1 d . .
K1 K 0.1286(3) 0.6107(3) -0.1293(2) 0.0300(7) Uani 1 d . .
K2 K 0.4841(3) -0.0339(4) -0.1288(2) 0.0391(8) Uani 1 d . .
K3 K 0.2048(8) 0.0231(9) 0.3182(4) 0.077(2) Uiso 0.70 d P .
K4 K 0.4820(13) -0.5144(12) 0.3967(6) 0.068(3) Uiso 0.45 d P .
K5 K 0.4041(19) -0.5342(18) 0.3876(9) 0.081(5) Uiso 0.35 d P .
Cl1 Cl -0.1333(4) 0.5442(4) -0.0640(2) 0.0452(10) Uani 1 d . .
Cl2 Cl 0.0404(4) 0.3282(5) -0.1952(2) 0.0449(10) Uani 1 d . .
Cl3 Cl 0.2043(6) 0.7730(6) 0.4827(3) 0.0527(15) Uiso 0.75 d P .
Cl4 Cl 0.3105(14) 0.8853(15) 0.2346(7) 0.066(4) Uiso 0.40 d P .
Cl5 Cl 0.4299(17) 0.8090(18) 0.2790(9) 0.071(4) Uiso 0.35 d P .
O1W O 0.5667(15) -0.2101(15) -0.0660(8) 0.064(4) Uiso 1 d . .
O2W O 0.1385(14) 0.1327(15) -0.1303(7) 0.061(4) Uiso 1 d . .
O3W O 0.8258(13) 0.6957(14) 0.3597(7) 0.055(3) Uiso 1 d . .
O4W O 0.6505(15) -0.3803(15) -0.1293(8) 0.063(4) Uiso 1 d . .
O5W O 0.6974(14) 1.0124(15) 0.3351(7) 0.062(4) Uiso 1 d . .
O6W O 0.2885(15) 0.0288(16) -0.1911(8) 0.067(4) Uiso 1 d . .
O7W O 0.1909(20) 0.1822(21) -0.2697(11) 0.070(6) Uiso 0.75 d P .
O8W O 1.0537(21) 0.1442(22) 0.3796(11) 0.072(6) Uiso 0.75 d P .
O9W O 1.3866(23) 0.0307(24) 0.4121(12) 0.061(6) Uiso 0.60 d P .
O10W O 0.0895(21) -0.2051(23) 0.3692(11) 0.075(6) Uiso 0.75 d P .
O11W O 0.7462(23) -0.2799(24) 0.0109(12) 0.068(7) Uiso 0.65 d P .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1A N3A 2.090(12) . ?
Pd1A O12A 2.094(11) . ?
Pd1A S3A 2.257(4) . ?
Pd1A S2A 2.278(4) . ?
Pd1A Pd2A 3.0206(14) . ?
Pd1A Pd3A 3.2189(15) . ?
Pd2A O13A 2.068(10) . ?
Pd2A N1A 2.091(12) . ?
Pd2A S1A 2.258(4) . ?
Pd2A S3A 2.290(4) . ?
Pd2A Pd3A 3.2088(14) . ?
Pd3A O11A 2.067(10) . ?
Pd3A N2A 2.092(11) . ?
Pd3A S2A 2.253(4) . ?
Pd3A S1A 2.276(4) . ?
C11A O21A 1.236(11) . ?
C11A O11A 1.256(11) . ?
C11A C21A 1.535(11) . ?
O11A K1 2.795(11) . ?
O21A K1 2.893(10) . ?
C21A N1A 1.504(11) . ?
C21A C31A 1.531(12) . ?
N1A O2W 2.97(2) . ?
C31A C51A 1.520(12) . ?
C31A C41A 1.542(12) . ?
C31A S1A 1.830(14) . ?
C12A O22A 1.253(11) . ?
C12A O12A 1.257(11) . ?
C12A C22A 1.536(11) . ?
O22A K2 2.808(11) 1_455 ?
C22A N2A 1.495(11) . ?
C22A C32A 1.519(11) . ?
N2A Cl1 3.185(12) . ?
C32A C42A 1.519(12) . ?
C32A C52A 1.524(12) . ?
C32A S2A 1.871(12) . ?
C13A O23A 1.252(11) . ?
C13A O13A 1.253(11) . ?
C13A C23A 1.530(11) . ?
O13A K2 3.058(12) . ?
O23A K1 2.792(12) 1_545 ?
O23A K2 2.812(12) . ?
O23A O1W 2.89(2) . ?
C23A N3A 1.495(11) . ?
C23A C33A 1.516(12) . ?
N3A Cl1 3.262(13) 1_545 ?
C33A C53A 1.512(12) . ?
C33A C43A 1.523(12) . ?
C33A S3A 1.851(13) . ?
Pd1B N3B 2.070(12) . ?
Pd1B O12B 2.088(11) . ?
Pd1B S3B 2.259(4) . ?
Pd1B S2B 2.273(4) . ?
Pd1B Pd2B 3.017(2) . ?
Pd1B Pd3B 3.2259(13) . ?
Pd2B O13B 2.070(10) . ?
Pd2B N1B 2.092(12) . ?
Pd2B S1B 2.258(3) . ?
Pd2B S3B 2.289(4) . ?
Pd2B Pd3B 3.2137(14) . ?
Pd3B N2B 2.053(12) . ?
Pd3B O11B 2.058(10) . ?
Pd3B S2B 2.249(4) . ?
Pd3B S1B 2.277(4) . ?
C11B O21B 1.242(11) . ?
C11B O11B 1.253(11) . ?
C11B C21B 1.543(11) . ?
O11B K1 2.800(10) 1_656 ?
O21B K1 2.895(11) 1_656 ?
C21B N1B 1.506(11) . ?
C21B C31B 1.525(12) . ?
N1B O4W 2.98(2) 1_566 ?
C31B C51B 1.511(13) . ?
C31B C41B 1.539(12) . ?
C31B S1B 1.853(13) . ?
C12B O22B 1.245(11) . ?
C12B O12B 1.259(11) . ?
C12B C22B 1.540(11) . ?
O22B K2 2.799(11) 1_556 ?
C22B N2B 1.498(11) . ?
C22B C32B 1.521(12) . ?
N2B Cl2 3.194(11) 1_656 ?
C32B C52B 1.521(13) . ?
C32B C42B 1.530(12) . ?
C32B S2B 1.853(14) . ?
C13B O23B 1.246(11) . ?
C13B O13B 1.254(10) . ?
C13B C23B 1.540(11) . ?
O13B K2 3.063(12) 1_566 ?
O23B K1 2.812(12) 1_556 ?
O23B K2 2.822(11) 1_566 ?
O23B O6W 2.87(2) 1_566 ?
C23B N3B 1.506(11) . ?
C23B C33B 1.522(12) . ?
N3B Cl2 3.293(13) 1_556 ?
C33B C53B 1.522(12) . ?
C33B C43B 1.528(12) . ?
C33B S3B 1.852(12) . ?
Pd1C O12C 2.055(13) . ?
Pd1C N3C 2.058(13) . ?
Pd1C S3C 2.244(4) . ?
Pd1C S2C 2.270(5) . ?
Pd1C Pd2C 3.037(2) . ?
Pd1C Pd3C 3.139(2) . ?
Pd2C O13C 2.046(12) . ?
Pd2C N1C 2.058(14) . ?
Pd2C S1C 2.252(4) . ?
Pd2C S3C 2.275(4) . ?
Pd2C Pd3C 3.208(2) . ?
Pd3C O11C 2.059(13) . ?
Pd3C N2C 2.099(15) . ?
Pd3C S2C 2.265(5) . ?
Pd3C S1C 2.281(4) . ?
C11C O21C 1.246(13) . ?
C11C O11C 1.264(12) . ?
C11C C21C 1.537(12) . ?
O11C K5 3.36(3) 1_665 ?
O21C K5 2.73(3) 1_665 ?
O21C O9W 2.84(3) . ?
O21C K4 2.87(2) 1_665 ?
C21C N1C 1.497(12) . ?
C21C C31C 1.521(12) . ?
N1C O8W 2.95(3) . ?
C31C C51C 1.519(13) . ?
C31C C41C 1.529(13) . ?
C31C S1C 1.849(15) . ?
C12C O12C 1.244(12) . ?
C12C O22C 1.244(12) . ?
C12C C22C 1.528(12) . ?
O22C O3W 2.66(2) . ?
O22C K4 3.16(2) 1_565 ?
C22C N2C 1.496(12) . ?
C22C C32C 1.525(13) . ?
C32C C52C 1.515(13) . ?
C32C C42C 1.539(13) . ?
C32C S2C 1.85(2) . ?
C13C O23C 1.241(12) . ?
C13C O13C 1.250(11) . ?
C13C C23C 1.536(12) . ?
O23C O3W 2.77(2) 1_545 ?
O23C K4 2.81(2) . ?
O23C K5 3.40(2) . ?
C23C N3C 1.499(12) . ?
C23C C33C 1.509(12) . ?
N3C O9W 2.94(3) 1_455 ?
C33C C53C 1.507(13) . ?
C33C C43C 1.524(13) . ?
C33C S3C 1.88(2) . ?
Pd1D O12D 2.039(12) . ?
Pd1D N3D 2.106(13) . ?
Pd1D S3D 2.240(4) . ?
Pd1D S2D 2.269(4) . ?
Pd1D Pd2D 3.057(2) . ?
Pd1D Pd3D 3.171(2) . ?
Pd2D O13D 2.073(12) . ?
Pd2D N1D 2.089(13) . ?
Pd2D S1D 2.252(4) . ?
Pd2D S3D 2.278(4) . ?
Pd2D Pd3D 3.202(2) . ?
Pd3D N2D 2.057(15) . ?
Pd3D O11D 2.065(12) . ?
Pd3D S2D 2.272(4) . ?
Pd3D S1D 2.283(4) . ?
C11D O21D 1.246(12) . ?
C11D O11D 1.260(11) . ?
C11D C21D 1.547(11) . ?
O11D O10W 2.99(3) 1_665 ?
O11D K3 3.07(2) 1_665 ?
O21D O5W 2.87(2) . ?
O21D O8W 2.88(3) 1_565 ?
O21D K3 3.11(2) 1_665 ?
C21D N1D 1.498(12) . ?
C21D C31D 1.515(12) . ?
N1D O3W 2.86(2) . ?
C31D C51D 1.526(13) . ?
C31D C41D 1.526(13) . ?
C31D S1D 1.854(15) . ?
C12D O12D 1.247(12) . ?
C12D O22D 1.251(12) . ?
C12D C22D 1.529(12) . ?
O22D K5 2.98(2) 1_665 ?
C22D N2D 1.506(12) . ?
C22D C32D 1.517(12) . ?
N2D Cl4 3.15(2) 1_655 ?
C32D C42D 1.524(13) . ?
C32D C52D 1.525(13) . ?
C32D S2D 1.86(2) . ?
C13D O23D 1.243(12) . ?
C13D O13D 1.253(11) . ?
C13D C23D 1.544(11) . ?
O13D K4 3.13(2) 1_565 ?
O13D K5 3.24(2) 1_565 ?
O23D K5 2.78(3) 1_565 ?
O23D K3 2.90(2) . ?
O23D K4 3.00(2) 1_565 ?
C23D N3D 1.492(11) . ?
C23D C33D 1.524(12) . ?
C33D C53D 1.521(13) . ?
C33D C43D 1.528(13) . ?
C33D S3D 1.84(2) . ?
K1 O23A 2.792(12) 1_565 ?
K1 O11B 2.800(10) 1_454 ?
K1 O23B 2.812(12) 1_554 ?
K1 O21B 2.895(11) 1_454 ?
K1 Cl2 3.308(6) . ?
K1 Cl1 3.313(6) . ?
K2 O22B 2.799(11) 1_554 ?
K2 O22A 2.808(11) 1_655 ?
K2 O23B 2.822(11) 1_544 ?
K2 O6W 2.83(2) . ?
K2 O1W 2.84(2) . ?
K2 O13B 3.063(12) 1_544 ?
K3 O10W 2.81(3) . ?
K3 O9W 2.93(3) 1_455 ?
K3 O8W 2.94(3) 1_455 ?
K3 Cl4 3.06(2) 1_545 ?
K3 O11D 3.07(2) 1_445 ?
K3 O21D 3.11(2) 1_445 ?
K4 O21C 2.87(2) 1_445 ?
K4 O23D 3.00(2) 1_545 ?
K4 O13D 3.13(2) 1_545 ?
K4 O22C 3.16(2) 1_545 ?
K5 O21C 2.73(3) 1_445 ?
K5 O23D 2.78(3) 1_545 ?
K5 O22D 2.98(2) 1_445 ?
K5 O13D 3.24(2) 1_545 ?
K5 O11C 3.36(2) 1_445 ?
Cl1 O4W 3.12(2) 1_465 ?
Cl1 N3A 3.262(13) 1_565 ?
Cl2 O2W 3.13(2) . ?
Cl2 N2B 3.194(11) 1_454 ?
Cl2 N3B 3.293(12) 1_554 ?
Cl2 O7W 3.29(2) . ?
Cl3 O10W 3.04(3) 1_565 ?
Cl4 K3 3.06(2) 1_565 ?
Cl4 N2D 3.15(2) 1_455 ?
Cl5 O5W 3.27(2) . ?
O1W O4W 2.84(2) . ?
O1W O11W 2.93(3) . ?
O2W O6W 2.81(2) . ?
O3W O10W 2.76(3) 1_665 ?
O3W O23C 2.77(2) 1_565 ?
O4W N1B 2.98(2) 1_544 ?
O4W Cl1 3.12(2) 1_645 ?
O6W O23B 2.87(2) 1_544 ?
O6W O7W 2.97(3) . ?
O8W O21D 2.88(3) 1_545 ?
O8W K3 2.94(3) 1_655 ?
O9W K3 2.93(3) 1_655 ?
O9W N3C 2.94(3) 1_655 ?
O10W O3W 2.76(3) 1_445 ?
O10W O11D 2.99(3) 1_445 ?
O10W Cl3 3.04(3) 1_545 ?
|
1101135.cif | #------------------------------------------------------------------------------
#$Date: 2018-06-14 15:53:24 +0300 (Thu, 14 Jun 2018) $
#$Revision: 208377 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/11/1101135.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101135
loop_
_publ_author_name
'Jorge A. R. Navarro'
'M. Angustias Romero'
'Juan M. Salas'
'Miguel Quir\'os'
_publ_section_title
;
Kinetically and thermodynamically controlled formation of
homo- and heterobinuclear platinum(II) and palladium(II)
complexes supported by bidentate triazolopyrimidine ligands
;
_journal_name_full 'Inorganic Chemistry'
_journal_page_first 3277
_journal_page_last 3283
_journal_paper_doi 10.1021/ic9609214
_journal_volume 36
_journal_year 1997
_chemical_formula_sum 'C22 H26 N14 O9 Pd Pt'
_chemical_formula_weight 825.62
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_Hall '-P 2ybc'
_space_group_name_H-M_alt 'P 1 21/c 1'
_cell_angle_alpha 90.00000
_cell_angle_beta 118.08(1)
_cell_angle_gamma 90.00000
_cell_formula_units_Z 4
_cell_length_a 13.752(1)
_cell_length_b 12.5658(8)
_cell_length_c 19.215(1)
_cell_measurement_temperature 293
_cell_volume 2929.5(4)
_diffrn_ambient_temperature 293
_exptl_crystal_density_diffrn 1.87
_refine_ls_R_factor_obs 0.030
_refine_ls_wR_factor_obs 0.040
_cod_depositor_comments
;
Updating space group information and adding the symmetry operation list.
Antanas Vaitkus,
2018-06-15
Marking attached hydrogen atoms.
Antanas Vaitkus,
2017-09-09
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
;
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_original_formula_sum 'C22 H26 N14 O9 Pd Pt '
_cod_database_code 1101135
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Pt 0.0349(1) 0.0268(1) 0.0300(1) 0.0016(1) 0.0180(1) 0.00467(9)
N1M 0.068(4) 0.034(3) 0.050(3) 0.009(3) 0.037(3) 0.013(2)
N2M 0.060(4) 0.040(3) 0.063(4) 0.012(3) 0.045(3) 0.013(3)
Pd 0.0311(2) 0.0295(2) 0.0221(2) 0.0013(2) 0.0094(2) 0.0000(2)
N1P 0.039(3) 0.033(3) 0.032(3) 0.002(2) 0.015(2) -0.004(2)
C2P 0.041(3) 0.042(4) 0.039(3) -0.007(3) 0.018(3) -0.006(3)
C3P 0.060(4) 0.056(4) 0.035(3) 0.012(3) 0.019(3) -0.005(3)
C4P 0.070(5) 0.054(5) 0.066(5) 0.007(4) 0.025(4) -0.019(4)
C5P 0.061(4) 0.038(4) 0.060(5) 0.020(3) 0.015(4) 0.002(3)
C6P 0.042(4) 0.042(4) 0.039(3) 0.006(3) 0.007(3) 0.002(3)
N1Q 0.036(3) 0.040(3) 0.030(3) 0.002(2) 0.010(2) 0.003(2)
C2Q 0.043(3) 0.046(4) 0.033(3) 0.004(3) 0.014(3) -0.001(3)
C3Q 0.077(5) 0.066(5) 0.036(4) 0.005(4) 0.030(4) -0.001(4)
C4Q 0.098(7) 0.070(5) 0.037(4) 0.019(5) 0.027(4) 0.018(4)
C5Q 0.100(7) 0.057(5) 0.034(4) 0.007(5) 0.018(4) 0.016(4)
C6Q 0.056(4) 0.043(4) 0.041(4) 0.004(3) 0.018(3) 0.006(3)
N1A 0.052(3) 0.036(3) 0.046(3) -0.003(3) 0.022(3) -0.008(3)
C2A 0.041(3) 0.034(3) 0.040(3) -0.003(3) 0.015(3) -0.005(3)
N3A 0.041(3) 0.028(2) 0.031(2) 0.001(2) 0.019(2) -0.000(2)
C3AA 0.032(3) 0.030(3) 0.031(3) 0.008(2) 0.015(2) 0.006(2)
N4A 0.037(3) 0.029(3) 0.028(2) 0.003(2) 0.012(2) 0.000(2)
C5A 0.039(3) 0.040(3) 0.033(3) 0.004(3) 0.016(3) 0.003(3)
C51A 0.032(3) 0.061(5) 0.060(4) 0.001(3) 0.016(3) -0.000(4)
C6A 0.038(3) 0.051(4) 0.053(4) 0.009(3) 0.026(3) 0.005(3)
C7A 0.052(4) 0.046(4) 0.039(3) 0.012(3) 0.028(3) 0.004(3)
O7A 0.072(3) 0.049(3) 0.084(4) 0.013(3) 0.050(3) -0.011(3)
N8A 0.045(3) 0.033(3) 0.034(3) 0.004(2) 0.019(2) -0.001(2)
N1B 0.034(3) 0.044(3) 0.028(3) -0.001(2) 0.006(2) 0.008(2)
C2B 0.036(3) 0.041(3) 0.037(3) -0.006(3) 0.011(3) 0.006(3)
N3B 0.032(3) 0.030(2) 0.032(3) 0.001(2) 0.014(2) 0.007(2)
C3AB 0.035(3) 0.027(3) 0.023(3) 0.003(2) 0.012(2) -0.001(2)
N4B 0.033(3) 0.028(2) 0.029(2) -0.002(2) 0.013(2) 0.001(2)
C5B 0.036(3) 0.036(3) 0.037(3) -0.006(3) 0.017(3) -0.002(3)
C51B 0.052(4) 0.057(4) 0.049(4) -0.014(3) 0.024(3) 0.001(3)
C6B 0.046(3) 0.034(3) 0.040(3) -0.003(3) 0.025(3) 0.001(3)
C7B 0.047(3) 0.026(3) 0.034(3) 0.006(3) 0.021(3) 0.003(2)
O7B 0.056(3) 0.045(2) 0.033(2) 0.005(2) 0.018(2) 0.013(2)
N8B 0.039(3) 0.033(3) 0.026(2) 0.002(2) 0.016(2) 0.003(2)
N1N 0.053(4) 0.043(3) 0.056(4) 0.006(3) 0.020(3) 0.013(3)
O1N 0.151(7) 0.084(5) 0.091(5) 0.007(5) 0.065(5) 0.022(4)
O2N 0.082(5) 0.091(5) 0.26(1) 0.025(4) 0.094(7) 0.042(6)
O3N 0.099(6) 0.163(8) 0.099(6) 0.006(6) -0.001(5) 0.058(6)
N2N 0.084(5) 0.059(4) 0.055(4) -0.000(3) 0.049(4) -0.000(3)
O4N 0.137(6) 0.101(5) 0.064(4) -0.017(5) 0.059(4) -0.024(4)
O5N 0.168(8) 0.064(4) 0.091(5) 0.000(4) 0.075(5) -0.024(4)
O6N 0.190(9) 0.106(6) 0.127(7) 0.058(6) 0.077(7) 0.062(6)
O1W 0.136(7) 0.080(5) 0.152(7) -0.038(5) 0.093(6) -0.022(5)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_attached_hydrogens
Pt 0.06514(2) 0.18821(2) 0.15969(1) 0.0295(1) Uani 0
N1M 0.0806(5) 0.0912(4) 0.2491(3) 0.047(3) Uani 0
H11M 0.0877(5) 0.1444(4) 0.2871(3) 0.077(5) Uiso 0
H12M 0.1460(5) 0.0482(4) 0.2700(3) 0.077(5) Uiso 0
H13M 0.0180(5) 0.0470(4) 0.2378(3) 0.077(5) Uiso 0
N2M -0.0222(5) 0.2966(4) 0.1861(4) 0.048(3) Uani 0
H21M 0.0108(5) 0.3144(4) 0.2411(4) 0.077(5) Uiso 0
H22M -0.0975(5) 0.2762(4) 0.1678(4) 0.077(5) Uiso 0
H23M -0.0193(5) 0.3573(4) 0.1568(4) 0.077(5) Uiso 0
Pd 0.28149(3) 0.31472(3) 0.21726(2) 0.0288(2) Uani 0
N1P 0.2556(4) 0.4520(4) 0.2599(3) 0.035(2) Uani 0
C2P 0.2957(5) 0.4529(5) 0.3391(4) 0.041(3) Uani 0
C3P 0.2938(6) 0.5449(5) 0.3770(4) 0.052(3) Uani 0
H3P 0.3229(6) 0.5453(5) 0.4333(4) 0.077(5) Uiso 0
C4P 0.2507(7) 0.6352(7) 0.3349(5) 0.067(4) Uani 0
H4P 0.2515(7) 0.7002(7) 0.3614(5) 0.077(5) Uiso 0
C5P 0.2059(6) 0.6332(6) 0.2542(5) 0.058(3) Uani 0
H5P 0.1723(6) 0.6957(6) 0.2234(5) 0.077(5) Uiso 0
C6P 0.2104(5) 0.5397(5) 0.2183(4) 0.046(3) Uani 0
H6P 0.1801(5) 0.5378(5) 0.1619(4) 0.077(5) Uiso 0
N1Q 0.3424(4) 0.2737(4) 0.3315(3) 0.038(2) Uani 0
C2Q 0.3414(5) 0.3529(5) 0.3789(4) 0.042(3) Uani 0
C3Q 0.3801(7) 0.3360(7) 0.4586(4) 0.058(4) Uani 0
H3Q 0.3820(7) 0.3938(7) 0.4920(4) 0.077(5) Uiso 0
C4Q 0.4153(7) 0.2381(7) 0.4897(5) 0.070(4) Uani 0
H4Q 0.4415(7) 0.2251(7) 0.5449(5) 0.077(5) Uiso 0
C5Q 0.4128(8) 0.1575(7) 0.4402(4) 0.070(4) Uani 0
H5Q 0.4358(8) 0.0872(7) 0.4609(4) 0.077(5) Uiso 0
C6Q 0.3776(6) 0.1769(5) 0.3616(4) 0.049(3) Uani 0
H6Q 0.3783(6) 0.1206(5) 0.3281(4) 0.077(5) Uiso 0
N1A 0.1988(4) -0.0591(4) 0.0830(3) 0.045(2) Uani 0
C2A 0.1241(5) -0.0100(5) 0.0953(4) 0.040(3) Uani 0
H2A 0.0521(5) -0.0395(5) 0.0788(4) 0.077(5) Uiso 0
N3A 0.1548(4) 0.0848(4) 0.1328(3) 0.033(2) Uani 0
C3AA 0.2600(5) 0.0982(4) 0.1474(3) 0.031(2) Uani 0
N4A 0.3302(4) 0.1760(3) 0.1851(3) 0.032(2) Uani 0
C5A 0.4366(5) 0.1615(5) 0.1976(4) 0.038(3) Uani 0
C51A 0.5202(5) 0.2404(6) 0.2474(4) 0.053(3) Uani 0
H51A 0.5920(5) 0.2272(6) 0.2524(4) 0.077(5) Uiso 0
H52A 0.5236(5) 0.2350(6) 0.2983(4) 0.077(5) Uiso 0
H53A 0.4963(5) 0.3105(6) 0.2265(4) 0.077(5) Uiso 0
C6A 0.4633(5) 0.0763(5) 0.1650(4) 0.045(3) Uani 0
H6A 0.5375(5) 0.0719(5) 0.1730(4) 0.077(5) Uiso 0
C7A 0.3896(5) -0.0052(5) 0.1207(4) 0.043(3) Uani 0
O7A 0.4077(4) -0.0819(4) 0.0891(3) 0.063(3) Uani 0
N8A 0.2852(4) 0.0107(4) 0.1170(3) 0.037(2) Uani 0
N1B -0.0551(4) 0.3443(4) -0.0564(3) 0.039(2) Uani 0
C2B -0.0561(5) 0.2814(5) -0.0031(4) 0.040(3) Uani 0
H2B -0.1198(5) 0.2404(5) -0.0119(4) 0.077(5) Uiso 0
N3B 0.0401(4) 0.2778(4) 0.0663(3) 0.032(2) Uani 0
C3AB 0.1082(4) 0.3421(4) 0.0542(3) 0.029(2) Uani 0
N4B 0.2124(4) 0.3679(4) 0.1028(3) 0.031(2) Uani 0
C5B 0.2597(5) 0.4388(5) 0.0723(3) 0.036(2) Uani 0
C51B 0.3760(5) 0.4725(6) 0.1261(4) 0.052(3) Uani 0
H51B 0.3929(5) 0.5439(6) 0.1176(4) 0.077(5) Uiso 0
H52B 0.4332(5) 0.4254(6) 0.1299(4) 0.077(5) Uiso 0
H53B 0.3709(5) 0.4696(6) 0.1742(4) 0.077(5) Uiso 0
C6B 0.2040(5) 0.4801(5) -0.0021(4) 0.038(3) Uani 0
H6B 0.2424(5) 0.5271(5) -0.0203(4) 0.077(5) Uiso 0
C7B 0.0920(5) 0.4562(4) -0.0536(3) 0.035(2) Uani 0
O7B 0.0323(4) 0.4920(4) -0.1195(2) 0.046(2) Uani 0
N8B 0.0504(4) 0.3834(4) -0.0196(3) 0.033(2) Uani 0
N1N 0.3143(5) -0.0920(5) 0.3349(4) 0.053(3) Uani 0
O1N 0.3374(7) -0.0509(6) 0.2865(4) 0.105(4) Uani 0
O2N 0.2206(6) -0.0977(6) 0.3212(7) 0.140(7) Uani 0
O3N 0.3857(7) -0.1275(8) 0.3947(5) 0.140(5) Uani 0
N2N 0.1053(6) 0.3369(5) 0.3937(4) 0.060(3) Uani 0
O4N 0.1331(6) 0.3530(6) 0.4629(4) 0.096(4) Uani 0
O5N 0.1194(7) 0.2514(5) 0.3702(4) 0.102(5) Uani 0
O6N 0.0662(8) 0.4087(7) 0.3457(5) 0.140(6) Uani 0
O1W 0.2990(7) -0.2664(6) -0.0001(5) 0.112(5) Uani 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Pt N1M 2.034(6)
N1M H11M 0.96000
N1M H12M 0.96000
N1M H13M 0.96000
Pt N2M 2.032(7)
N2M H21M 0.96000
N2M H22M 0.96000
N2M H23M 0.96000
Pt Pd 3.083(1)
Pd N1P 2.011(5)
N1P C2P 1.353(8)
C2P C3P 1.37(1)
C3P H3P 0.96000
C3P C4P 1.36(1)
C4P H4P 0.96000
C4P C5P 1.37(1)
C5P H5P 0.96000
N1P C6P 1.332(8)
C5P C6P 1.38(1)
C6P H6P 0.96000
Pd N1Q 2.014(5)
C2P C2Q 1.451(9)
N1Q C2Q 1.352(9)
C2Q C3Q 1.38(1)
C3Q H3Q 0.96000
C3Q C4Q 1.35(1)
C4Q H4Q 0.96000
C4Q C5Q 1.38(1)
C5Q H5Q 0.96000
N1Q C6Q 1.335(8)
C5Q C6Q 1.37(1)
C6Q H6Q 0.96000
N1A C2A 1.31(1)
C2A H2A 0.96000
Pt N3A 2.018(6)
C2A N3A 1.353(7)
N3A C3AA 1.348(8)
Pd N4A 2.064(5)
C3AA N4A 1.325(7)
N4A C5A 1.378(9)
C5A C51A 1.479(9)
C51A H51A 0.96000
C51A H52A 0.96000
C51A H53A 0.96000
C5A C6A 1.38(1)
C6A H6A 0.96000
C6A C7A 1.410(9)
C7A O7A 1.23(1)
N1A N8A 1.371(7)
C3AA N8A 1.364(8)
C7A N8A 1.42(1)
N1B C2B 1.299(9)
C2B H2B 0.96000
Pt N3B 2.006(5)
C2B N3B 1.368(6)
N3B C3AB 1.339(9)
Pd N4B 2.054(5)
C3AB N4B 1.331(6)
N4B C5B 1.385(9)
C5B C51B 1.500(8)
C51B H51B 0.96000
C51B H52B 0.96000
C51B H53B 0.96000
C5B C6B 1.367(8)
C6B H6B 0.96000
C6B C7B 1.417(8)
C7B O7B 1.227(6)
N1B N8B 1.372(7)
C3AB N8B 1.360(7)
C7B N8B 1.393(9)
N1N O1N 1.23(1)
N1N O2N 1.19(1)
N1N O3N 1.192(9)
N2N O4N 1.21(1)
N2N O5N 1.22(1)
N2N O6N 1.22(1)
|
1101136.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/11/1101136.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101136
loop_
_publ_author_name
'Juan M. Salas'
'M. Angustias Romero'
'Abderrahman Rahmani'
'Miguel Quir\'os'
_publ_section_title
;
Dimeric complexes generated by the reaction of
5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidine and
silver sulphate: X-ray evidence of the coexistence of
two different dimers in the same crystal
;
_journal_name_full 'Anales de Quimica, International Edition'
_journal_page_first 249
_journal_page_last 254
_journal_volume 92
_journal_year 1996
_chemical_formula_sum 'C28 H36 Ag4 N16 O13 S3'
_chemical_formula_weight 1332.36
_space_group_IT_number 60
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_Hall '-P 2n 2ab'
_symmetry_space_group_name_H-M 'P b c n'
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_formula_units_Z 4
_cell_length_a 16.778(3)
_cell_length_b 18.433(4)
_cell_length_c 13.403(4)
_cell_measurement_temperature 293
_cell_volume 4145(2)
_diffrn_ambient_temperature 293
_exptl_crystal_density_diffrn 2.13
_exptl_crystal_density_meas 2.17
_refine_ls_R_factor_obs 0.064
_refine_ls_wR_factor_obs 0.082
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
;
_cod_original_formula_sum 'C28 H36 Ag4 N16 O13 S3 '
_cod_database_code 1101136
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2-y,1/2+z
-x,y,1/2-z
1/2+x,1/2-y,-z
-x,-y,-z
1/2+x,1/2+y,1/2-z
x,-y,1/2+z
1/2-x,1/2+y,z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ag1 0.0304(4) 0.0472(5) 0.0647(7) 0.0021(4) 0.0000(4) 0.0155(5)
Ag2 0.0350(7) 0.0546(9) 0.072(1) 0.00000 -0.0037(7) 0.00000
Ag3 0.0444(8) 0.0576(9) 0.0518(8) 0.00000 -0.0057(6) 0.00000
N1A 0.042(6) 0.037(6) 0.086(8) -0.004(5) -0.000(5) 0.000(6)
C2A 0.045(7) 0.034(6) 0.057(8) 0.001(5) -0.001(6) 0.011(6)
C3AA 0.027(5) 0.051(8) 0.041(7) -0.001(5) 0.005(5) 0.015(7)
N3A 0.032(5) 0.039(6) 0.058(7) -0.002(4) -0.001(4) 0.020(5)
N4A 0.035(5) 0.038(5) 0.041(6) -0.002(4) 0.002(4) 0.010(5)
C5A 0.031(5) 0.037(6) 0.039(6) 0.006(4) 0.003(5) -0.004(6)
C51A 0.057(7) 0.024(6) 0.068(9) 0.008(6) -0.010(6) 0.007(7)
C6A 0.039(6) 0.031(6) 0.061(8) 0.009(5) 0.002(6) -0.001(6)
C7A 0.034(6) 0.039(7) 0.049(8) -0.001(5) 0.011(5) -0.005(6)
C71A 0.034(7) 0.068(9) 0.13(1) -0.004(7) 0.003(8) -0.01(1)
N8A 0.034(5) 0.028(5) 0.040(5) 0.006(4) 0.004(4) 0.012(4)
N1B 0.043(6) 0.054(7) 0.059(7) -0.003(5) -0.007(5) 0.002(6)
C2B 0.042(7) 0.054(8) 0.053(8) 0.000(6) 0.001(6) 0.009(7)
N3B 0.044(6) 0.039(5) 0.047(6) -0.000(5) -0.000(5) 0.004(5)
C3AB 0.040(6) 0.048(7) 0.035(6) -0.001(6) -0.000(5) 0.004(7)
N4B 0.043(5) 0.039(6) 0.044(6) -0.005(5) -0.004(4) -0.006(6)
C5B 0.050(7) 0.036(6) 0.034(8) 0.001(6) -0.003(5) -0.007(5)
C51B 0.070(9) 0.046(8) 0.07(1) -0.006(7) -0.006(7) 0.012(7)
C6B 0.053(8) 0.053(8) 0.037(9) 0.023(7) -0.003(6) -0.008(6)
C7B 0.047(7) 0.054(8) 0.036(9) 0.005(6) 0.010(5) 0.014(6)
C71B 0.043(7) 0.067(9) 0.07(1) 0.000(7) 0.005(7) -0.007(7)
N8B 0.032(5) 0.050(6) 0.040(6) 0.001(5) 0.001(4) -0.002(5)
S1 0.052(2) 0.033(2) 0.035(2) 0.00000 0.004(2) 0.00000
O1S 0.15(1) 0.18(2) 0.14(1) -0.05(1) -0.00(1) 0.05(1)
O2S 0.31(2) 0.19(2) 0.15(2) -0.08(2) -0.08(2) -0.07(1)
S2 0.047(2) 0.046(2) 0.054(2) -0.002(1) -0.002(2) -0.006(2)
O3S 0.066(6) 0.083(7) 0.051(5) -0.012(5) -0.002(5) 0.010(5)
O4S 0.111(9) 0.094(8) 0.093(8) 0.017(7) -0.001(7) -0.047(7)
O5S 0.053(5) 0.046(5) 0.116(8) -0.009(4) -0.001(6) -0.010(6)
O6S 0.070(7) 0.066(7) 0.074(7) 0.006(5) -0.016(5) 0.011(6)
O1W 0.17(2) 0.05(1) 0.13(2) 0.00000 -0.03(2) 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
Ag1 0.51417(5) 0.41764(5) 0.51503(8) 0.0474(3) Uani
Ag2 0.50000 0.52719(8) 0.75000 0.0537(5) Uani
Ag3 0.50000 0.69063(8) 0.75000 0.0513(5) Uani
N1A 0.2580(6) 0.3870(5) 0.5034(9) 0.055(4) Uani
C2A 0.3336(7) 0.3694(6) 0.508(1) 0.045(4) Uani
H2A 0.3514(7) 0.3201(6) 0.513(1) 0.10(1) Uiso
C3AA 0.3371(6) 0.4850(6) 0.4967(9) 0.040(4) Uani
N3A 0.3851(5) 0.4267(5) 0.5036(7) 0.043(3) Uani
N4A 0.3571(5) 0.5549(5) 0.4920(7) 0.038(3) Uani
C5A 0.2967(6) 0.6021(6) 0.4832(8) 0.036(3) Uani
C51A 0.3158(7) 0.6812(5) 0.475(1) 0.050(4) Uani
H51A 0.2716(7) 0.7143(5) 0.477(1) 0.10(1) Uiso
H52A 0.3352(7) 0.6775(5) 0.408(1) 0.10(1) Uiso
H53A 0.3576(7) 0.6989(5) 0.518(1) 0.10(1) Uiso
C6A 0.2172(7) 0.5784(6) 0.4810(9) 0.044(4) Uani
H6A 0.1756(7) 0.6138(6) 0.4738(9) 0.10(1) Uiso
C7A 0.1969(6) 0.5079(6) 0.4888(9) 0.041(4) Uani
C71A 0.1158(7) 0.4768(8) 0.496(1) 0.076(6) Uani
H71A 0.0773(7) 0.5106(8) 0.470(1) 0.10(1) Uiso
H72A 0.1021(7) 0.4633(8) 0.563(1) 0.10(1) Uiso
H73A 0.1164(7) 0.4343(8) 0.454(1) 0.10(1) Uiso
N8A 0.2603(5) 0.4606(5) 0.4954(7) 0.034(3) Uani
N1B 0.2439(6) 0.5132(6) 0.7385(8) 0.052(4) Uani
C2B 0.3186(7) 0.4912(7) 0.744(1) 0.050(4) Uani
H2B 0.3322(7) 0.4406(7) 0.747(1) 0.10(1) Uiso
N3B 0.3754(5) 0.5445(5) 0.7464(8) 0.043(3) Uani
C3AB 0.3337(7) 0.6054(7) 0.7442(8) 0.041(4) Uani
N4B 0.3604(6) 0.6728(5) 0.7435(7) 0.042(3) Uani
C5B 0.3059(7) 0.7251(6) 0.7364(8) 0.040(4) Uani
C51B 0.3330(9) 0.8012(7) 0.732(1) 0.062(6) Uani
H51B 0.2889(9) 0.8316(7) 0.750(1) 0.10(1) Uiso
H52B 0.3621(9) 0.8237(7) 0.678(1) 0.10(1) Uiso
H53B 0.3675(9) 0.7948(7) 0.788(1) 0.10(1) Uiso
C6B 0.2238(8) 0.7094(7) 0.7312(8) 0.048(5) Uani
H6B 0.1866(8) 0.7488(7) 0.7264(8) 0.10(1) Uiso
C7B 0.1957(7) 0.6410(7) 0.7324(9) 0.046(5) Uani
C71B 0.1118(7) 0.6165(8) 0.727(1) 0.060(5) Uani
H71B 0.0824(7) 0.6511(8) 0.688(1) 0.10(1) Uiso
H72B 0.1048(7) 0.6269(8) 0.797(1) 0.10(1) Uiso
H73B 0.0926(7) 0.5685(8) 0.713(1) 0.10(1) Uiso
N8B 0.2544(5) 0.5884(5) 0.7394(6) 0.041(3) Uani
S1 0.50000 0.3410(2) 0.75000 0.040(1) Uani
O1S 0.5475(9) 0.3894(9) 0.695(1) 0.159(8) Uani
O2S 0.457(1) 0.302(1) 0.685(1) 0.22(1) Uani
S2 0.5219(2) 0.7857(2) 0.5327(2) 0.049(1) Uani
O3S 0.4986(5) 0.7150(6) 0.5702(7) 0.067(3) Uani
O4S 0.4985(6) 0.8445(7) 0.5938(9) 0.099(5) Uani
O5S 0.6054(5) 0.7878(5) 0.5094(8) 0.072(4) Uani
O6S 0.4750(6) 0.7961(5) 0.4349(8) 0.070(4) Uani
H6S 0.498(9) 0.768(7) 0.393(9) 0.10(1) Uiso
O1W 0.50000 0.953(1) 0.75000 0.114(9) Uani
H1W 0.49(1) 0.934(8) 0.693(6) 0.10(1) Uiso
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 Ag1 3.100(2) 5666 yes
Ag1 N4A 2.220(9) 5666 yes
Ag2 Ag3 3.013(2) . yes
N1A C2A 1.31(2) . no
C2A H2A 0.96000 . no
Ag1 N3A 2.177(9) . yes
C2A N3A 1.36(1) . no
C3AA N3A 1.35(1) . no
C3AA N4A 1.33(2) . no
N4A C5A 1.34(1) . no
C5A C51A 1.50(2) . no
C51A H51A 0.96000 . no
C51A H52A 0.96000 . no
C51A H53A 0.96000 . no
C5A C6A 1.41(2) . no
C6A H6A 0.96000 . no
C6A C7A 1.35(2) . no
C7A C71A 1.48(2) . no
C71A H71A 0.96000 . no
C71A H72A 0.96000 . no
C71A H73A 0.96000 . no
N1A N8A 1.36(1) . no
C3AA N8A 1.36(1) . no
C7A N8A 1.38(1) . no
N1B C2B 1.32(2) . no
C2B H2B 0.96000 . no
Ag2 N3B 2.115(9) . yes
C2B N3B 1.37(2) . no
N3B C3AB 1.32(2) . no
Ag3 N4B 2.366(9) . yes
C3AB N4B 1.32(2) . no
N4B C5B 1.33(2) . no
C5B C51B 1.48(2) . no
C51B H51B 0.96000 . no
C51B H52B 0.96000 . no
C51B H53B 0.96000 . no
C5B C6B 1.41(2) . no
C6B H6B 0.96000 . no
C6B C7B 1.35(2) . no
C7B C71B 1.48(2) . no
C71B H71B 0.96000 . no
C71B H72B 0.96000 . no
C71B H73B 0.96000 . no
N1B N8B 1.40(2) . no
C3AB N8B 1.37(2) . no
C7B N8B 1.39(2) . no
Ag1 O1S 2.53(2) . yes
S1 O1S 1.41(2) . yes
S1 O2S 1.34(2) . yes
Ag3 O3S 2.452(9) . yes
S2 O3S 1.45(1) . yes
S2 O4S 1.42(1) . yes
S2 O5S 1.43(1) . yes
S2 O6S 1.54(1) . yes
O6S H6S 0.9(1) . no
O1W H1W 0.9(1) . no
|
1101137.cif | #------------------------------------------------------------------------------
#$Date: 2018-09-01 17:46:34 +0300 (Sat, 01 Sep 2018) $
#$Revision: 210307 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/11/1101137.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101137
loop_
_publ_author_name
'Navarro, Jorge A. R.'
'Romero, M. Angustias'
'Salas, Juan M.'
'Quir\'os, Miguel'
'El Bahraoui, Jaouad'
'Molina, Jos\'e'
_publ_section_title
;
Binuclear Platinum(II) Triazolopyrimidine Bridged Complexes. Preparation,
Crystal Structure, NMR Spectroscopy, and ab Initio MO Investigation on
the Bonding Nature of the Pt(II)···Pt(II) Interaction
in the Model Compound {Pt2[NHCHN(C(CH2)(CH3))]4}}
;
_journal_coden_ASTM INOCAJ
_journal_issue 26
_journal_name_full 'Inorganic Chemistry'
_journal_page_first 7829
_journal_page_last 7835
_journal_paper_doi 10.1021/ic960496e
_journal_volume 35
_journal_year 1996
_chemical_formula_sum 'C14 H16 N8 O3 Pt S'
_chemical_formula_weight 571.50
_space_group_IT_number 60
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_Hall '-P 2n 2ab'
_symmetry_space_group_name_H-M 'P b c n'
_cell_angle_alpha 90.00
_cell_angle_beta 90.00
_cell_angle_gamma 90.00
_cell_formula_units_Z 8
_cell_length_a 14.207(3)
_cell_length_b 15.187(3)
_cell_length_c 17.165(3)
_cell_measurement_temperature 293(2)
_cell_volume 3703.5(13)
_diffrn_ambient_temperature 293(2)
_exptl_crystal_density_diffrn 2.050
_refine_ls_R_factor_obs 0.0933
_refine_ls_wR_factor_obs 0.1152
_cod_database_code 1101137
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pt 0.0516(5) 0.0534(4) 0.0510(4) 0.0037(6) -0.0022(5) 0.0000(5)
N1A 0.066(14) 0.102(18) 0.113(18) 0.030(18) 0.004(12) 0.008(17)
C2A 0.063(16) 0.081(17) 0.087(18) 0.010(16) -0.016(17) 0.006(15)
N3A 0.047(10) 0.056(12) 0.077(12) 0.019(13) -0.016(11) -0.010(10)
C3AA 0.041(17) 0.073(21) 0.058(15) 0.019(14) 0.007(12) 0.028(14)
N4A 0.064(12) 0.053(11) 0.063(12) 0.022(13) 0.004(9) 0.003(14)
C5A 0.105(23) 0.060(18) 0.052(15) 0.024(13) 0.037(15) 0.038(17)
C51A 0.141(25) 0.046(17) 0.065(17) -0.003(14) 0.031(16) 0.014(18)
C6A 0.126(27) 0.075(24) 0.106(23) 0.011(18) 0.054(23) 0.050(22)
C7A 0.097(28) 0.121(34) 0.134(28) 0.054(25) 0.032(22) 0.052(28)
O7A 0.075(13) 0.150(23) 0.210(24) 0.059(17) 0.075(14) 0.033(13)
N8A 0.067(18) 0.093(18) 0.109(19) 0.043(15) 0.001(15) -0.003(16)
N1B 0.091(15) 0.084(14) 0.039(16) -0.018(14) -0.008(11) 0.007(13)
C2B 0.082(17) 0.090(25) 0.060(16) 0.003(18) 0.000(14) 0.014(17)
N3B 0.077(14) 0.071(14) 0.044(12) -0.019(12) 0.013(10) -0.025(11)
C3AB 0.041(13) 0.091(22) 0.049(15) 0.006(15) -0.016(11) -0.007(13)
N4B 0.051(11) 0.045(10) 0.067(13) 0.008(10) 0.008(10) -0.013(8)
C5B 0.060(18) 0.080(20) 0.086(21) 0.000(17) 0.005(14) -0.042(15)
C51B 0.097(18) 0.080(16) 0.082(15) 0.019(14) 0.018(16) 0.010(17)
C6B 0.054(17) 0.052(18) 0.112(24) 0.003(18) -0.007(16) 0.014(14)
C7B 0.078(22) 0.083(19) 0.104(32) 0.012(27) 0.010(19) -0.011(17)
O7B 0.123(15) 0.129(18) 0.055(13) 0.016(13) -0.012(11) 0.004(12)
N8B 0.068(12) 0.084(18) 0.050(13) -0.003(13) -0.008(9) 0.017(12)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Pt Pt 0.01477(4) 0.08549(5) 0.02270(4) 0.0520(3) Uani 1 d . .
N1A N 0.2911(14) 0.0803(21) -0.0669(13) 0.094(6) Uani 1 d . .
C2A C 0.2181(18) 0.1183(15) -0.0298(14) 0.077(7) Uani 1 d . .
H2A H 0.2206(18) 0.1788(15) -0.0136(14) 0.080 Uiso 1 d R .
N3A N 0.1406(11) 0.0661(12) -0.0262(11) 0.060(4) Uani 1 d . .
C3AA C 0.1641(17) -0.0128(18) -0.0607(13) 0.057(6) Uani 1 d . .
N4A N 0.1171(11) -0.0857(15) -0.0718(10) 0.060(4) Uani 1 d . .
C5A C 0.1589(21) -0.1487(17) -0.1116(13) 0.072(8) Uani 1 d . .
C51A C 0.1032(18) -0.2276(14) -0.1332(12) 0.084(8) Uani 1 d . .
H51A H 0.1435(18) -0.2666(14) -0.1620(12) 0.080 Uiso 1 d R .
H52A H 0.0495(18) -0.2126(14) -0.1644(12) 0.080 Uiso 1 d R .
H53A H 0.0827(18) -0.2563(14) -0.0864(12) 0.080 Uiso 1 d R .
C6A C 0.2487(27) -0.1407(19) -0.1386(15) 0.102(10) Uani 1 d . .
H6A H 0.2799(27) -0.1897(19) -0.1627(15) 0.080 Uiso 1 d R .
C7A C 0.3088(26) -0.0680(27) -0.1270(19) 0.117(12) Uani 1 d . .
O7A O 0.3901(14) -0.0524(14) -0.1482(13) 0.145(10) Uani 1 d . .
N8A N 0.2574(17) -0.0003(19) -0.0861(14) 0.090(7) Uani 1 d . .
N1B N 0.1274(13) 0.0063(16) 0.2362(11) 0.071(6) Uani 1 d . .
C2B C 0.0998(16) 0.0656(19) 0.1854(15) 0.077(8) Uani 1 d . .
H2B H 0.1046(16) 0.1279(19) 0.1942(15) 0.080 Uiso 1 d R .
N3B N 0.0650(13) 0.0321(14) 0.1176(10) 0.064(5) Uani 1 d . .
C3AB C 0.0665(14) -0.0554(18) 0.1318(14) 0.060(7) Uani 1 d . .
N4B N 0.0386(11) -0.1217(12) 0.0840(10) 0.054(5) Uani 1 d . .
C5B C 0.0466(17) -0.2009(18) 0.1157(17) 0.075(8) Uani 1 d . .
C51B C 0.0097(17) -0.2770(13) 0.0686(12) 0.087(7) Uani 1 d . .
H51B H 0.0208(17) -0.3327(13) 0.0934(12) 0.080 Uiso 1 d R .
H52B H 0.0403(17) -0.2761(13) 0.0188(12) 0.080 Uiso 1 d R .
H53B H -0.0568(17) -0.2687(13) 0.0617(12) 0.080 Uiso 1 d R .
C6B C 0.0872(16) -0.2204(16) 0.1832(19) 0.073(8) Uani 1 d . .
H6B H 0.0838(16) -0.2801(16) 0.2015(19) 0.080 Uiso 1 d R .
C7B C 0.1200(20) -0.1578(20) 0.2386(21) 0.089(9) Uani 1 d . .
O7B O 0.1548(14) -0.1616(13) 0.3026(9) 0.102(7) Uani 1 d . .
N8B N 0.1061(12) -0.0694(17) 0.2019(11) 0.067(6) Uani 1 d . .
S1D S 0.1733(13) 0.3715(13) 0.1176(11) 0.130(7) Uiso 0.50 d PD 1
O1D O 0.1678(25) 0.2749(17) 0.1029(21) 0.150(16) Uiso 0.50 d PD 1
C11D C 0.1344(54) 0.3749(37) 0.2139(18) 0.180(37) Uiso 0.50 d PD 1
H111 H 0.1803(54) 0.3493(37) 0.2480(18) 0.120 Uiso 0.50 d PR 1
H112 H 0.1234(54) 0.4350(37) 0.2287(18) 0.120 Uiso 0.50 d PR 1
H113 H 0.0766(54) 0.3424(37) 0.2175(18) 0.120 Uiso 0.50 d PR 1
C12D C 0.0825(36) 0.4211(31) 0.0686(33) 0.137(24) Uiso 0.50 d PD 1
H121 H 0.0983(36) 0.4226(31) 0.0142(33) 0.120 Uiso 0.50 d PR 1
H122 H 0.0260(36) 0.3875(31) 0.0758(33) 0.120 Uiso 0.50 d PR 1
H123 H 0.0728(36) 0.4801(31) 0.0871(33) 0.120 Uiso 0.50 d PR 1
S2D S 0.1503(16) 0.4808(13) 0.1182(13) 0.161(8) Uiso 0.50 d PD 2
O2D O 0.2220(21) 0.4147(30) 0.0892(20) 0.131(14) Uiso 0.50 d PD 2
C21D C 0.0504(28) 0.4460(43) 0.0668(37) 0.203(42) Uiso 0.50 d PD 2
H211 H 0.0545(28) 0.4683(43) 0.0145(37) 0.120 Uiso 0.50 d PR 2
H212 H 0.0460(28) 0.3830(43) 0.0654(37) 0.120 Uiso 0.50 d PR 2
H213 H -0.0044(28) 0.4699(43) 0.0917(37) 0.120 Uiso 0.50 d PR 2
C22D C 0.1294(44) 0.4365(40) 0.2102(19) 0.152(30) Uiso 0.50 d PD 2
H221 H 0.1812(44) 0.4497(40) 0.2442(19) 0.120 Uiso 0.50 d PR 2
H222 H 0.0726(44) 0.4607(40) 0.2316(19) 0.120 Uiso 0.50 d PR 2
H223 H 0.1229(44) 0.3738(40) 0.2053(19) 0.120 Uiso 0.50 d PR 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt N3B 1.95(2) . ?
Pt N3A 2.00(2) . ?
Pt N4A 2.05(2) 5 ?
Pt N4B 2.06(2) 5 ?
Pt Pt 2.743(2) 5 ?
N1A C2A 1.35(3) . ?
N1A N8A 1.35(3) . ?
C2A N3A 1.36(2) . ?
N3A C3AA 1.38(3) . ?
C3AA N4A 1.31(3) . ?
C3AA N8A 1.41(3) . ?
N4A C5A 1.32(3) . ?
N4A Pt 2.05(2) 5 ?
C5A C6A 1.36(4) . ?
C5A C51A 1.48(3) . ?
C6A C7A 1.41(4) . ?
C7A O7A 1.23(3) . ?
C7A N8A 1.44(4) . ?
N1B C2B 1.31(3) . ?
N1B N8B 1.33(2) . ?
C2B N3B 1.36(3) . ?
N3B C3AB 1.35(3) . ?
C3AB N8B 1.35(2) . ?
C3AB N4B 1.36(3) . ?
N4B C5B 1.32(3) . ?
N4B Pt 2.06(2) 5 ?
C5B C6B 1.33(3) . ?
C5B C51B 1.51(3) . ?
C6B C7B 1.42(3) . ?
C7B O7B 1.21(3) . ?
C7B N8B 1.50(3) . ?
S1D O1D 1.49(2) . ?
S1D C12D 1.71(2) . ?
S1D C11D 1.74(2) . ?
S2D O2D 1.51(2) . ?
S2D C22D 1.74(2) . ?
S2D C21D 1.75(2) . ?
|
1101138.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/11/1101138.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101138
loop_
_publ_author_name
'Francisco Hueso-Ure\~na'
'Sonia B. Jim\'enez-Pulido'
'Miguel N. Moreno-Carretero'
'Miguel Quir\'os'
'Juan M. Salas'
_publ_section_title
;
A new three-dimensional, hydrogen-bonded metal-pteridine complex:
synthesis, characterization and crystal structure of diaqua
bis(1,3-dimethylpteridine-2,4(1H,3H)-dione-O^4^,N^5^) copper(II)
nitrate dihydrate
;
_journal_name_full Polyhedron
_journal_page_first 607
_journal_page_last 612
_journal_paper_doi 10.1016/0277-5387(96)00318-X
_journal_volume 16
_journal_year 1997
_chemical_formula_sum 'C16 H24 Cu N10 O14'
_chemical_formula_weight 643.97
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-P 2yn'
_symmetry_space_group_name_H-M 'P 1 21/n 1'
_cell_angle_alpha 90.00000
_cell_angle_beta 92.64(1)
_cell_angle_gamma 90.00000
_cell_formula_units_Z 2
_cell_length_a 8.7460(8)
_cell_length_b 13.874(1)
_cell_length_c 10.678(1)
_cell_measurement_temperature 293
_cell_volume 1294.4(7)
_diffrn_ambient_temperature 293
_exptl_crystal_density_diffrn 1.65
_refine_ls_R_factor_obs 0.047
_refine_ls_wR_factor_obs 0.088
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
;
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_original_formula_sum 'C16 H24 Cu N10 O14 '
_cod_database_code 1101138
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
0.5-x,0.5+y,0.5-z
-0.5+x,-0.5-y,-0.5+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cu 0.0414(4) 0.0362(4) 0.0469(4) 0.0063(2) 0.0031(2) -0.0023(2)
N1 0.066(2) 0.045(2) 0.060(2) 0.018(2) 0.007(2) -0.007(1)
C1 0.106(4) 0.055(3) 0.113(4) 0.041(3) 0.013(3) -0.009(3)
C1A 0.054(2) 0.038(2) 0.044(2) 0.009(1) -0.003(1) -0.002(1)
C2 0.042(2) 0.074(3) 0.058(2) 0.009(2) -0.000(2) -0.018(2)
O2 0.063(2) 0.106(3) 0.109(3) 0.030(2) 0.023(2) -0.020(2)
N3 0.036(1) 0.063(2) 0.054(2) -0.002(1) 0.004(1) -0.012(1)
C3 0.051(2) 0.095(4) 0.080(3) -0.024(2) 0.021(2) -0.025(3)
C4 0.034(2) 0.048(2) 0.048(2) -0.000(1) 0.002(1) -0.006(1)
O4 0.048(1) 0.044(1) 0.067(2) -0.006(1) 0.007(1) -0.005(1)
C4A 0.040(2) 0.039(2) 0.038(1) 0.004(1) 0.000(1) -0.001(1)
N5 0.037(1) 0.043(2) 0.041(1) 0.002(1) 0.002(1) -0.001(1)
C6 0.048(2) 0.049(2) 0.056(2) -0.002(2) 0.013(1) 0.003(2)
C7 0.064(2) 0.056(2) 0.061(2) -0.014(2) 0.008(2) 0.008(2)
N8 0.069(2) 0.043(2) 0.068(2) -0.005(2) 0.003(2) 0.001(1)
N1N 0.057(2) 0.069(2) 0.042(2) 0.001(2) 0.002(1) -0.010(1)
O1N 0.065(2) 0.064(2) 0.090(2) 0.002(2) 0.014(2) -0.020(2)
O2N 0.089(2) 0.065(2) 0.101(3) 0.015(2) 0.025(2) -0.022(2)
O3N 0.080(2) 0.103(3) 0.095(3) -0.026(2) 0.023(2) -0.018(2)
O1W 0.075(2) 0.048(2) 0.053(1) 0.018(1) -0.008(1) -0.005(1)
O2W 0.050(2) 0.069(2) 0.116(3) -0.001(1) -0.004(2) 0.035(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
Cu 0.50000 0.50000 0.50000 0.0415(2) Uani
N1 0.8176(4) 0.1896(2) 0.4135(3) 0.057(1) Uani
C1 0.8466(9) 0.0850(4) 0.4026(7) 0.091(2) Uani
H11 0.7935(9) 0.0542(4) 0.4684(7) 0.100(6) Uiso
H12 0.9543(9) 0.0724(4) 0.4138(7) 0.100(6) Uiso
H13 0.8095(9) 0.0601(4) 0.3230(7) 0.100(6) Uiso
C1A 0.6813(5) 0.2221(2) 0.4587(3) 0.046(1) Uani
C2 0.9294(5) 0.2512(3) 0.3749(4) 0.058(1) Uani
O2 1.0473(4) 0.2225(3) 0.3365(4) 0.092(2) Uani
N3 0.9003(3) 0.3493(2) 0.3828(3) 0.051(1) Uani
C3 1.0214(6) 0.4154(4) 0.3411(5) 0.075(2) Uani
H31 1.0946(6) 0.3866(4) 0.2882(5) 0.100(6) Uiso
H32 1.0742(6) 0.4523(4) 0.4057(5) 0.100(6) Uiso
H33 0.9546(6) 0.4570(4) 0.2918(5) 0.100(6) Uiso
C4 0.7699(4) 0.3894(2) 0.4249(3) 0.043(1) Uani
O4 0.7479(3) 0.4763(2) 0.4288(3) 0.0526(9) Uani
C4A 0.6550(4) 0.3206(2) 0.4659(3) 0.0390(9) Uani
N5 0.5244(3) 0.3549(2) 0.5075(2) 0.0404(8) Uani
C6 0.4179(5) 0.2918(3) 0.5409(3) 0.051(1) Uani
H6 0.3217(5) 0.3140(3) 0.5699(3) 0.100(6) Uiso
C7 0.4484(6) 0.1939(3) 0.5326(4) 0.060(1) Uani
H7 0.3715(6) 0.1498(3) 0.5588(4) 0.100(6) Uiso
N8 0.5756(5) 0.1574(2) 0.4915(4) 0.060(1) Uani
N1N 0.5288(4) 0.2822(3) 0.1788(3) 0.056(1) Uani
O1N 0.4044(4) 0.3095(2) 0.2179(3) 0.073(1) Uani
O2N 0.5476(5) 0.1968(3) 0.1525(4) 0.084(1) Uani
O3N 0.6330(5) 0.3410(3) 0.1698(4) 0.092(2) Uani
O1W 0.4161(4) 0.4870(2) 0.3277(3) 0.059(1) Uani
H11W 0.417(7) 0.433(2) 0.289(4) 0.100(6) Uiso
H12W 0.353(6) 0.526(3) 0.291(5) 0.100(6) Uiso
O2W 0.2123(4) 0.6052(2) 0.2354(4) 0.079(1) Uani
H21W 0.268(5) 0.652(3) 0.209(6) 0.100(6) Uiso
H22W 0.128(4) 0.632(4) 0.260(5) 0.100(6) Uiso
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu O4 2.353(3) . yes
Cu N5 2.026(3) . yes
Cu O1W 1.957(3) . yes
N1 C1 1.479(6) . yes
C1 H11 0.96000 . no
C1 H12 0.96000 . no
C1 H13 0.96000 . no
N1 C1A 1.382(5) . yes
N1 C2 1.376(6) . yes
C2 O2 1.195(6) . yes
C2 N3 1.389(6) . yes
N3 C3 1.485(6) . yes
C3 H31 0.96000 . no
C3 H32 0.96000 . no
C3 H33 0.96000 . no
N3 C4 1.363(5) . yes
C4 O4 1.223(5) . yes
C1A C4A 1.389(5) . yes
C4 C4A 1.467(5) . yes
C4A N5 1.332(4) . yes
N5 C6 1.338(5) . yes
C6 H6 0.96000 . no
C6 C7 1.388(6) . yes
C7 H7 0.96000 . no
C1A N8 1.346(5) . yes
C7 N8 1.316(6) . yes
N1N O1N 1.242(5) . yes
N1N O2N 1.230(5) . yes
N1N O3N 1.231(6) . yes
O1W H11W 0.85(4) . no
O1W H12W 0.86(5) . no
O2W H21W 0.86(5) . no
O2W H22W 0.87(4) . no
|
1101139.cif | #------------------------------------------------------------------------------
#$Date: 2017-10-13 02:32:00 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201954 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/11/1101139.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101139
loop_
_publ_author_name
'Lefebvre, Jacques'
'Descamps, Marc'
'Hemon, Stephanie'
'Dzyabchenko, Alexander'
_publ_section_title
;
Ab initio structure determination of meta-toluidine by powder X-ray
diffraction
;
_journal_name_full 'Journal of Applied Crystallography'
_journal_page_first 464
_journal_page_last 471
_journal_paper_doi 10.1107/S0021889804006478
_journal_volume 37
_journal_year 2004
_chemical_formula_moiety 'C7 H9 N'
_chemical_formula_structural '(C H3) (C6 H4) (N H2)'
_chemical_formula_sum 'C7 H9 N'
_chemical_formula_weight 107.16
_chemical_melting_point 232
_chemical_name_common meta-toluidine
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_cell_angle_alpha 90.00000
_cell_angle_beta 100.0624(17)
_cell_angle_gamma 90.00000
_cell_formula_units_Z 8
_cell_length_a 24.8727(6)
_cell_length_b 5.80729(17)
_cell_length_c 8.7615(3)
_cell_measurement_temperature 150.0(5)
_cell_volume 1246.07(7)
_diffrn_ambient_temperature 295
_exptl_crystal_density_diffrn 1.142
_cod_duplicate_entry 2300100
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
;
_cod_original_sg_symbol_H-M 'P 21/C'
_cod_database_code 1101139
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z+1/2
-x,-y,-z
x,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_type_symbol
C11 0.9127(3) -0.0803(8) 0.3811(6) 0.026(2) Uiso 1.00000 C
C12 0.8827(3) -0.2258(8) 0.4613(6) 0.026(2) Uiso 1.00000 C
C13 0.8320(3) -0.1557(8) 0.4916(6) 0.026(2) Uiso 1.00000 C
C14 0.8112(3) 0.0600(8) 0.4420(6) 0.026(2) Uiso 1.00000 C
C15 0.8412(3) 0.2057(8) 0.3620(6) 0.026(2) Uiso 1.00000 C
C16 0.8919(3) 0.1355(8) 0.3315(6) 0.026(2) Uiso 1.00000 C
C17 0.9646(4) -0.2014(19) 0.3508(18) 0.026(2) Uiso 1.00000 C
N1 0.7997(5) -0.2785(13) 0.5758(14) 0.026(2) Uiso 1.00000 N
H12 0.8973 -0.3773 0.4961 0.026(2) Uiso 1.00000 H
H14 0.7756 0.1092 0.4634 0.026(2) Uiso 1.00000 H
H15 0.8266 0.3571 0.3271 0.026(2) Uiso 1.00000 H
H16 0.9130 0.2379 0.2752 0.026(2) Uiso 1.00000 H
H171 0.9885 -0.2163 0.4503 0.026(2) Uiso 1.00000 H
H172 0.9803 -0.1000 0.2794 0.026(2) Uiso 1.00000 H
H173 0.9532 -0.3490 0.3032 0.026(2) Uiso 1.00000 H
HN11 0.769(3) -0.244(16) 0.636(10) 0.026(2) Uiso 1.00000 H
HN12 0.815(3) -0.426(7) 0.541(8) 0.026(2) Uiso 1.00000 H
C21 0.5874(3) -0.0995(8) 0.4826(6) 0.034(2) Uiso 1.00000 C
C22 0.6227(3) -0.2046(8) 0.6037(6) 0.034(2) Uiso 1.00000 C
C23 0.6707(3) -0.0933(8) 0.6718(6) 0.034(2) Uiso 1.00000 C
C24 0.6833(3) 0.1231(8) 0.6186(6) 0.034(2) Uiso 1.00000 C
C25 0.6479(3) 0.2284(8) 0.4975(6) 0.034(2) Uiso 1.00000 C
C26 0.6000(3) 0.1171(8) 0.4296(6) 0.034(2) Uiso 1.00000 C
C27 0.5337(4) -0.1961(19) 0.3934(15) 0.034(2) Uiso 1.00000 C
N2 0.7026(3) -0.231(2) 0.7874(9) 0.034(2) Uiso 1.00000 N
H22 0.6139 -0.3568 0.6410 0.034(2) Uiso 1.00000 H
H24 0.7169 0.2013 0.6664 0.034(2) Uiso 1.00000 H
H25 0.6567 0.3804 0.4602 0.034(2) Uiso 1.00000 H
H26 0.5751 0.1910 0.3444 0.034(2) Uiso 1.00000 H
H271 0.5325 -0.3586 0.4227 0.034(2) Uiso 1.00000 H
H272 0.5346 -0.1754 0.2838 0.034(2) Uiso 1.00000 H
H273 0.5044 -0.1071 0.4275 0.034(2) Uiso 1.00000 H
HN21 0.692(3) -0.248(15) 0.893(4) 0.034(2) Uiso 1.00000 H
HN22 0.742(10) -0.215(17) 0.782(11) 0.034(2) Uiso 1.00000 H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
_atom_site_aniso_type_symbol
? ? ? ? ? ? ? ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C17 C11 . . 1.534(14) yes
C17 H171 . . 0.970 no
C17 H172 . . 0.987 no
C17 H173 . . 0.974 no
N1 C13 . . 1.380(13) yes
N1 HN11 . . 1.01(8) yes
N1 HN12 . . 1.01(6) yes
C27 C21 . . 1.531(12) yes
C27 H271 . . 0.980 no
C27 H272 . . 0.977 no
C27 H273 . . 0.982 no
N2 C23 . . 1.420(11) yes
N2 HN21 . . 1.01(5) yes
N2 HN22 . . 1.01(3) yes
loop_
_cod_related_entry_id
_cod_related_entry_code
_cod_related_entry_database
1 13860692 ChemSpider
|
1101140.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/11/1101140.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101140
loop_
_publ_author_name
'Larbi El Firdoussi'
'Sma\"il Allaoud'
'Abdellah Karim'
'Alejandro F. Barrero'
'Miguel Quir\'os'
'Yves Castanet'
'Andr\'e Mortreux'
_publ_section_title
;
Bis(\p-allyl-6,7-dihydrohimachalene)-\a,\a-dichlorodipalladium
;
_journal_name_full 'Acta Crystallographica, Section C'
_journal_page_first 710
_journal_page_last 712
_journal_paper_doi 10.1107/S0108270196015557
_journal_volume 53
_journal_year 1997
_chemical_formula_sum 'C30 H50 Cl2 Pd2'
_chemical_formula_weight 694.40
_space_group_IT_number 92
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall 'P 4abw 2nw'
_symmetry_space_group_name_H-M 'P 41 21 2'
_cell_angle_alpha 90.00
_cell_angle_beta 90.00
_cell_angle_gamma 90.00
_cell_formula_units_Z 4
_cell_length_a 8.9054(13)
_cell_length_b 8.9054(13)
_cell_length_c 37.978(8)
_cell_measurement_temperature 293(2)
_cell_volume 3011.9(9)
_exptl_crystal_density_diffrn 1.531
_refine_diff_density_rms 0.104
_refine_ls_R_factor_obs 0.0738
_refine_ls_wR_factor_obs 0.1530
_cod_duplicate_entry 2006227
_cod_database_code 1101140
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pd 0.0559(4) 0.0550(4) 0.0651(4) 0.0110(4) 0.0056(4) 0.0132(3)
Cl 0.0572(13) 0.080(2) 0.082(2) 0.0320(13) -0.0007(12) 0.0044(12)
C1 0.051(5) 0.046(4) 0.057(5) -0.006(4) -0.005(4) -0.001(4)
C2 0.050(5) 0.045(5) 0.070(6) 0.002(4) -0.005(5) 0.004(4)
C3 0.073(6) 0.062(6) 0.054(6) -0.001(4) 0.005(5) 0.008(5)
C4 0.083(7) 0.061(6) 0.057(6) 0.004(5) 0.005(5) 0.010(5)
C5 0.055(5) 0.056(6) 0.086(7) 0.002(5) 0.014(5) 0.015(4)
C6 0.059(5) 0.044(4) 0.062(5) -0.001(4) 0.002(4) 0.012(4)
C7 0.051(5) 0.062(6) 0.079(6) -0.003(5) -0.010(5) 0.001(5)
C8 0.080(8) 0.059(6) 0.074(7) -0.011(5) -0.018(6) 0.002(5)
C9 0.080(8) 0.066(6) 0.058(5) 0.004(5) -0.003(5) 0.003(6)
C10 0.071(6) 0.049(5) 0.069(6) 0.007(5) 0.004(5) -0.011(4)
C11 0.060(5) 0.045(5) 0.058(5) -0.002(4) 0.002(4) -0.003(4)
C12 0.065(6) 0.071(6) 0.077(6) 0.004(6) 0.016(5) 0.001(5)
C13 0.083(8) 0.061(6) 0.083(7) -0.004(5) -0.004(6) -0.016(5)
C14 0.081(8) 0.085(8) 0.056(6) -0.002(6) -0.001(6) 0.007(6)
C15 0.065(7) 0.089(8) 0.099(8) -0.007(7) -0.020(6) -0.011(6)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
Pd 0.15686(8) 0.08587(8) 0.25674(2) 0.0587(2) Uani
Cl 0.0768(3) -0.1195(3) 0.29366(7) 0.0730(7) Uani
C1 0.1704(10) 0.3417(10) 0.1968(2) 0.051(2) Uani
H1 0.1577(10) 0.2522(10) 0.1820(2) 0.062 Uiso
C2 0.2328(11) 0.2873(10) 0.2316(3) 0.055(2) Uani
H2 0.3432(63) 0.2778(99) 0.2345(23) 0.066 Uiso
C3 0.1718(12) 0.3227(11) 0.2653(2) 0.063(2) Uani
C4 0.0272(12) 0.4122(13) 0.2664(2) 0.067(3) Uani
H41 -0.0275(12) 0.3889(13) 0.2878(2) 0.081 Uiso
H42 0.0503(12) 0.5187(13) 0.2665(2) 0.081 Uiso
C5 -0.0679(11) 0.3753(10) 0.2348(3) 0.066(3) Uani
H51 -0.1618(11) 0.4299(10) 0.2363(3) 0.079 Uiso
H52 -0.0909(11) 0.2688(10) 0.2348(3) 0.079 Uiso
C6 0.0118(10) 0.4162(11) 0.2001(2) 0.055(2) Uani
H6 0.0280(10) 0.5250(11) 0.2005(2) 0.066 Uiso
C7 -0.0929(11) 0.3830(11) 0.1684(3) 0.064(2) Uani
H7 -0.1914(11) 0.4233(11) 0.1750(3) 0.077 Uiso
C8 -0.0471(12) 0.4661(12) 0.1346(3) 0.071(3) Uani
H81 -0.1119(12) 0.4323(12) 0.1156(3) 0.085 Uiso
H82 -0.0662(12) 0.5724(12) 0.1380(3) 0.085 Uiso
C9 0.1142(12) 0.4480(12) 0.1228(3) 0.068(3) Uani
H91 0.1390(12) 0.3419(12) 0.1226(3) 0.082 Uiso
H92 0.1240(12) 0.4855(12) 0.0990(3) 0.082 Uiso
C10 0.2265(12) 0.5302(11) 0.1465(2) 0.063(2) Uani
H101 0.1773(12) 0.6193(11) 0.1556(2) 0.076 Uiso
H102 0.3095(12) 0.5636(11) 0.1319(2) 0.076 Uiso
C11 0.2929(11) 0.4431(10) 0.1782(2) 0.055(2) Uani
C12 0.4193(12) 0.3445(12) 0.1648(3) 0.071(2) Uani
H121 0.3803(17) 0.2728(48) 0.1483(13) 0.085 Uiso
H122 0.4646(48) 0.2925(57) 0.1842(3) 0.085 Uiso
H123 0.4934(37) 0.4060(14) 0.1534(15) 0.085 Uiso
C13 0.3557(13) 0.5598(11) 0.2037(3) 0.076(3) Uani
H131 0.2746(13) 0.6145(52) 0.2143(13) 0.091 Uiso
H132 0.4191(61) 0.6282(46) 0.1910(4) 0.091 Uiso
H133 0.4133(64) 0.5106(13) 0.2217(11) 0.091 Uiso
C14 0.2290(14) 0.2465(14) 0.2940(3) 0.074(3) Uani
H141 0.3374(66) 0.2217(119) 0.2925(23) 0.089 Uiso
H142 0.1693(94) 0.2532(114) 0.3159(18) 0.089 Uiso
C15 -0.1180(12) 0.2167(13) 0.1614(3) 0.084(3) Uani
H151 -0.1269(80) 0.1637(18) 0.1833(3) 0.101 Uiso
H152 -0.0342(40) 0.1772(22) 0.1484(16) 0.101 Uiso
H153 -0.2084(45) 0.2034(15) 0.1479(16) 0.101 Uiso
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd C14 2.112(12) . yes
Pd C3 2.138(10) . yes
Pd C2 2.141(9) . yes
Pd Cl 2.412(3) . yes
Pd Cl 2.423(3) 8 yes
Pd Pd 3.100(2) 8 yes
C1 C2 1.515(12) . no
C1 C6 1.566(12) . no
C1 C11 1.582(13) . no
C2 C3 1.425(13) . yes
C3 C14 1.381(15) . yes
C3 C4 1.515(14) . no
C4 C5 1.506(13) . no
C5 C6 1.541(13) . no
C6 C7 1.549(13) . no
C7 C15 1.522(14) . no
C7 C8 1.539(15) . no
C8 C9 1.513(14) . no
C9 C10 1.531(13) . no
C10 C11 1.549(13) . no
C11 C12 1.515(13) . no
C11 C13 1.526(13) . no
|
1101141.cif | #------------------------------------------------------------------------------
#$Date: 2017-07-12 10:07:33 +0300 (Wed, 12 Jul 2017) $
#$Revision: 198667 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/11/1101141.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101141
loop_
_publ_author_name
'Francisco Hueso-Ure\~na'
'Miguel N. Moreno-Carretero'
'Miguel Quir\'os'
'Juan M. Salas'
'Ren\'e Faure'
'Gerardo \'Alvarez de Cienfuegos'
_publ_section_title
;
Spectral and magnetic properties, and biological activity of
several coordination compounds of dinegative isoorotato and
2-thioisoorotato ligands. Crystal structure of the tetrameric
complex [Cu~4~(isoorotato^2-^)~4~(NH~3~)~4(H~2~O)~2~].4H~2~O
;
_journal_name_full 'Inorganica Chimica Acta'
_journal_page_first 61
_journal_page_last 69
_journal_paper_doi 10.1016/0020-1693(95)04741-7
_journal_volume 241
_journal_year 1996
_chemical_formula_sum 'C5 H8 Cu N3 O5.5'
_chemical_formula_weight 261.68
_space_group_IT_number 19
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_Hall 'P 2ac 2ab'
_symmetry_space_group_name_H-M 'P 21 21 21'
_cell_angle_alpha 90.00
_cell_angle_beta 90.00
_cell_angle_gamma 90.00
_cell_formula_units_Z 16
_cell_length_a 13.362(2)
_cell_length_b 13.566(3)
_cell_length_c 22.532(3)
_cell_measurement_temperature 293(2)
_cell_volume 4084.4(12)
_diffrn_ambient_temperature 293(2)
_exptl_crystal_density_diffrn 1.702
_refine_ls_R_factor_obs 0.0829
_refine_ls_wR_factor_obs 0.2212
_cod_depositor_comments
;
Marking attached hydrogen atoms.
Antanas Vaitkus,
2017-07-12
;
_cod_original_formula_sum 'C5 H8 Cu N3 O5.50'
_cod_database_code 1101141
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.063(2) 0.086(2) 0.038(2) 0.001(2) 0.002(2) -0.001(2)
Cu2 0.060(2) 0.069(2) 0.029(2) -0.0013(15) 0.0011(14) -0.002(2)
Cu3 0.078(2) 0.085(2) 0.031(2) 0.0125(15) -0.007(2) -0.001(2)
Cu4 0.080(2) 0.068(2) 0.018(2) 0.0043(14) -0.0024(15) -0.006(2)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
_atom_site_attached_hydrogens
Cu1 Cu 0.2604(2) 0.3731(3) 0.66358(13) 0.0627(10) Uani 1 d . . 0
Cu2 Cu 0.5358(2) 0.3755(2) 0.57031(12) 0.0526(9) Uani 1 d . . 0
Cu3 Cu 0.2499(3) 0.0602(3) 0.63587(14) 0.0648(10) Uani 1 d . . 0
Cu4 Cu 0.5700(3) 0.0903(2) 0.65571(12) 0.0554(10) Uani 1 d . . 0
N1A N 0.2567(18) 0.3512(12) 0.4733(8) 0.070(6) Uiso 1 d D . 0
H1A H 0.2585(18) 0.3867(12) 0.4416(8) 0.100 Uiso 1 calc R . 0
C2A C 0.2526(23) 0.3915(13) 0.5281(9) 0.067(7) Uiso 1 d D . 0
O2A O 0.2578(19) 0.4881(12) 0.5331(9) 0.103(7) Uiso 1 d D . 0
N3A N 0.2478(16) 0.3401(11) 0.5782(7) 0.058(5) Uiso 1 d D . 0
C4A C 0.2424(18) 0.2423(12) 0.5742(8) 0.050(6) Uiso 1 d D . 0
O4A O 0.2460(15) 0.1976(10) 0.6243(6) 0.067(5) Uiso 1 d D . 0
C5A C 0.2470(22) 0.1942(12) 0.5171(8) 0.066(7) Uiso 1 d D . 0
C51A C 0.2420(23) 0.0940(14) 0.5097(10) 0.071(8) Uiso 1 d D . 0
O51A O 0.2448(15) 0.0326(10) 0.5532(7) 0.072(5) Uiso 1 d D . 0
O52A O 0.2271(16) 0.0599(13) 0.4570(8) 0.095(7) Uiso 1 d D . 0
C6A C 0.2575(20) 0.2572(13) 0.4715(9) 0.055(6) Uiso 1 d D . 0
H6A H 0.2665(20) 0.2290(13) 0.4343(9) 0.100 Uiso 1 calc R . 0
N1B N 0.6332(12) 0.3737(15) 0.7527(7) 0.057(6) Uiso 1 d D . 0
H1B H 0.6863(12) 0.3686(15) 0.7741(7) 0.100 Uiso 1 calc R . 0
C2B C 0.6377(14) 0.3850(18) 0.6928(8) 0.054(7) Uiso 1 d D . 0
O2B O 0.7283(12) 0.3917(15) 0.6683(8) 0.091(6) Uiso 1 d D . 0
N3B N 0.5577(11) 0.3898(13) 0.6589(7) 0.048(5) Uiso 1 d D . 0
C4B C 0.4684(13) 0.3837(19) 0.6832(8) 0.057(7) Uiso 1 d D . 0
O4B O 0.3956(10) 0.3890(12) 0.6465(6) 0.058(5) Uiso 1 d D . 0
C5B C 0.4568(12) 0.3838(18) 0.7474(7) 0.056(7) Uiso 1 d D . 0
C51B C 0.3669(15) 0.3792(23) 0.7758(10) 0.081(9) Uiso 1 d D . 0
O51B O 0.2826(11) 0.3723(14) 0.7489(7) 0.079(6) Uiso 1 d D . 0
O52B O 0.3663(13) 0.3938(13) 0.8323(7) 0.072(5) Uiso 1 d D . 0
C6B C 0.5454(13) 0.3709(17) 0.7753(8) 0.051(6) Uiso 1 d D . 0
H6B H 0.5422(13) 0.3586(17) 0.8158(8) 0.100 Uiso 1 calc R . 0
N1C N 0.2839(13) 0.1402(17) 0.8191(8) 0.076(7) Uiso 1 d D . 0
H1C H 0.2487(13) 0.1547(17) 0.8499(8) 0.100 Uiso 1 calc R . 0
C2C C 0.2405(15) 0.1135(21) 0.7674(10) 0.074(8) Uiso 1 d D . 0
O2C O 0.1406(14) 0.1073(20) 0.7661(11) 0.134(9) Uiso 1 d D . 0
N3C N 0.2902(11) 0.0927(15) 0.7178(7) 0.059(6) Uiso 1 d D . 0
C4C C 0.3894(13) 0.1005(17) 0.7199(8) 0.053(7) Uiso 1 d D . 0
O4C O 0.4323(11) 0.0768(12) 0.6712(7) 0.067(5) Uiso 1 d D . 0
C5C C 0.4416(12) 0.1253(19) 0.7740(8) 0.057(7) Uiso 1 d D . 0
C51C C 0.5437(14) 0.1255(21) 0.7794(9) 0.069(7) Uiso 1 d D . 0
O51C O 0.6030(10) 0.1126(12) 0.7365(7) 0.064(5) Uiso 1 d D . 0
O52C O 0.5791(12) 0.1354(14) 0.8331(7) 0.071(5) Uiso 1 d D . 0
C6C C 0.3804(15) 0.1431(21) 0.8204(9) 0.077(9) Uiso 1 d D . 0
H6C H 0.4103(15) 0.1588(21) 0.8565(9) 0.100 Uiso 1 calc R . 0
N1D N 0.4859(15) 0.0138(12) 0.4770(8) 0.065(6) Uiso 1 d D . 0
H1D H 0.4693(15) -0.0358(12) 0.4555(8) 0.100 Uiso 1 calc R . 0
C2D C 0.5118(20) 0.0041(14) 0.5348(9) 0.068(8) Uiso 1 d D . 0
O2D O 0.5217(19) -0.0872(14) 0.5554(9) 0.114(8) Uiso 1 d D . 0
N3D N 0.5374(14) 0.0797(10) 0.5691(7) 0.050(5) Uiso 1 d D . 0
C4D C 0.5300(16) 0.1709(11) 0.5472(7) 0.034(5) Uiso 1 d D . 0
O4D O 0.5506(12) 0.2374(9) 0.5842(6) 0.052(4) Uiso 1 d D . 0
C5D C 0.5038(15) 0.1864(11) 0.4859(7) 0.035(5) Uiso 1 d D . 0
C51D C 0.5048(17) 0.2772(13) 0.4595(8) 0.046(6) Uiso 1 d D . 0
O51D O 0.5060(11) 0.3577(10) 0.4882(6) 0.051(4) Uiso 1 d D . 0
O52D O 0.4961(14) 0.2798(12) 0.4026(7) 0.071(5) Uiso 1 d D . 0
C6D C 0.4878(19) 0.1024(13) 0.4564(9) 0.067(8) Uiso 1 d D . 0
H6D H 0.4766(19) 0.1087(13) 0.4158(9) 0.100 Uiso 1 calc R . 0
N1M N 0.1223(18) 0.3498(18) 0.6775(11) 0.087(8) Uiso 1 d . . 0
H11M H 0.0911(18) 0.4070(18) 0.6834(11) 0.100 Uiso 1 calc R . 0
H12M H 0.1152(18) 0.3120(18) 0.7095(11) 0.100 Uiso 1 calc R . 0
H13M H 0.0957(18) 0.3195(18) 0.6462(11) 0.100 Uiso 1 calc R . 0
N2M N 0.5082(16) 0.5176(15) 0.5607(9) 0.068(6) Uiso 1 d . . 0
H21M H 0.5627(16) 0.5477(15) 0.5470(9) 0.100 Uiso 1 calc R . 0
H22M H 0.4913(16) 0.5434(15) 0.5956(9) 0.100 Uiso 1 calc R . 0
H23M H 0.4582(16) 0.5258(15) 0.5351(9) 0.100 Uiso 1 calc R . 0
N3M N 0.2501(16) -0.0753(13) 0.6528(8) 0.057(5) Uiso 1 d . . 0
H31M H 0.3117(16) -0.0942(13) 0.6627(8) 0.100 Uiso 1 calc R . 0
H32M H 0.2302(16) -0.1087(13) 0.6210(8) 0.100 Uiso 1 calc R . 0
H33M H 0.2086(16) -0.0874(13) 0.6829(8) 0.100 Uiso 1 calc R . 0
N4M N 0.7056(14) 0.0941(14) 0.6394(9) 0.054(5) Uiso 1 d . . 0
H41M H 0.7322(14) 0.1479(14) 0.6556(9) 0.100 Uiso 1 calc R . 0
H42M H 0.7148(14) 0.0955(14) 0.6003(9) 0.100 Uiso 1 calc R . 0
H43M H 0.7349(14) 0.0408(14) 0.6544(9) 0.100 Uiso 1 calc R . 0
O1W O 0.2432(18) 0.5489(15) 0.6571(10) 0.104(7) Uiso 1 d . . 2
O2W O 0.0644(18) 0.0594(17) 0.6499(10) 0.110(8) Uiso 1 d . . 2
O3W O 0.2274(23) 0.3805(21) 0.9238(14) 0.155(11) Uiso 1 d . . 2
O4W O 0.6765(25) 0.2612(24) 0.9112(15) 0.060(9) Uiso 0.50 d P . 2
O5W O 0.2853(29) -0.1474(28) 0.4364(17) 0.085(12) Uiso 0.50 d P . 2
O6W O 0.4409(29) -0.2482(27) 0.4897(17) 0.075(11) Uiso 0.50 d P . 2
O7W O 0.8628(33) 0.0336(30) 0.7119(20) 0.093(13) Uiso 0.50 d P . 2
O8W O 0.5184(34) -0.0988(35) 0.3660(21) 0.108(15) Uiso 0.50 d P . 2
O9W O 0.0629(45) 0.4418(48) 0.9277(26) 0.155(22) Uiso 0.50 d P . 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O4B 1.861(14) . ?
Cu1 N1M 1.90(2) . ?
Cu1 O51B 1.95(2) . ?
Cu1 N3A 1.98(2) . ?
Cu1 O1W 2.40(2) . ?
Cu2 O51D 1.908(14) . ?
Cu2 O4D 1.909(13) . ?
Cu2 N2M 1.98(2) . ?
Cu2 N3B 2.026(15) . ?
Cu3 N3M 1.88(2) . ?
Cu3 O4A 1.882(14) . ?
Cu3 O51A 1.90(2) . ?
Cu3 N3C 1.97(2) . ?
Cu3 O2W 2.50(2) . ?
Cu4 N4M 1.85(2) . ?
Cu4 O4C 1.881(15) . ?
Cu4 O51C 1.90(2) . ?
Cu4 N3D 2.00(2) . ?
N1A C6A 1.28(2) . ?
N1A C2A 1.35(2) . ?
C2A O2A 1.32(2) . ?
C2A N3A 1.33(2) . ?
N3A C4A 1.33(2) . ?
C4A O4A 1.28(2) . ?
C4A C5A 1.45(2) . ?
C5A C6A 1.34(2) . ?
C5A C51A 1.37(2) . ?
C51A O51A 1.29(2) . ?
C51A O52A 1.29(2) . ?
N1B C6B 1.28(2) . ?
N1B C2B 1.36(2) . ?
C2B N3B 1.32(2) . ?
C2B O2B 1.33(2) . ?
N3B C4B 1.31(2) . ?
C4B O4B 1.28(2) . ?
C4B C5B 1.46(2) . ?
C5B C6B 1.35(2) . ?
C5B C51B 1.36(2) . ?
C51B O51B 1.28(2) . ?
C51B O52B 1.29(2) . ?
O52B O3W 2.78(3) . ?
N1C C6C 1.29(2) . ?
N1C C2C 1.35(2) . ?
N1C O5W 2.80(4) 2 ?
C2C N3C 1.33(2) . ?
C2C O2C 1.34(2) . ?
N3C C4C 1.33(2) . ?
C4C O4C 1.28(2) . ?
C4C C5C 1.44(2) . ?
C5C C6C 1.35(2) . ?
C5C C51C 1.37(2) . ?
C51C O51C 1.26(2) . ?
C51C O52C 1.30(2) . ?
O52C O4W 2.78(4) . ?
N1D C6D 1.29(2) . ?
N1D C2D 1.35(2) . ?
N1D O8W 2.96(5) . ?
C2D O2D 1.33(2) . ?
C2D N3D 1.33(2) . ?
O2D O6W 2.85(4) . ?
N3D C4D 1.34(2) . ?
C4D O4D 1.26(2) . ?
C4D C5D 1.44(2) . ?
C5D C6D 1.34(2) . ?
C5D C51D 1.37(2) . ?
C51D O51D 1.27(2) . ?
C51D O52D 1.29(2) . ?
O1W O52C 2.66(3) 3_656 ?
O2W O52D 14.39(3) ? ?
O4W O6W 2.73(5) 3_656 ?
O5W O6W 2.76(5) . ?
|
1101142.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-17 16:20:07 +0200 (Thu, 17 Mar 2016) $
#$Revision: 178242 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/11/1101142.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101142
loop_
_publ_author_name
'Yin, S.-C.'
'Herle, P. Subramanya'
'Higgins, A.'
'Taylor, N. J.'
'Makimura, Y.'
'Nazar, L. F.'
_publ_section_title
;
Dimensional Reduction: Synthesis and Structure of Layered Li~5~M(PO~4~)~2~F~2~
(M = V, Cr)
;
_journal_coden_ASTM CMATEX
_journal_issue 7
_journal_name_full 'Chemistry of Materials'
_journal_page_first 1745
_journal_page_last 1752
_journal_paper_doi 10.1021/cm0513738
_journal_volume 18
_journal_year 2006
_chemical_formula_sum 'F2 Li5 O8 P2 V'
_chemical_formula_weight 313.58
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL-97
_cell_angle_alpha 90.00
_cell_angle_beta 90.019(1)
_cell_angle_gamma 90.00
_cell_formula_units_Z 4
_cell_length_a 6.3589(4)
_cell_length_b 10.7795(6)
_cell_length_c 10.3836(6)
_cell_measurement_reflns_used 6611
_cell_measurement_temperature 150(1)
_cell_measurement_theta_max 35.02
_cell_measurement_theta_min 3.20
_cell_volume 711.75(7)
_computing_cell_refinement SAINT
_computing_data_collection SMART
_computing_data_reduction SAINT
_computing_molecular_graphics SHELXTL
_computing_publication_material SHELXTL
_computing_structure_refinement SHELXTL
_computing_structure_solution SHELXTL
_diffrn_ambient_temperature 150(1)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type 'Bruker APEX'
_diffrn_measurement_method Omega
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0433
_diffrn_reflns_av_sigmaI/netI 0.0394
_diffrn_reflns_limit_h_max 10
_diffrn_reflns_limit_h_min -10
_diffrn_reflns_limit_k_max 17
_diffrn_reflns_limit_k_min -17
_diffrn_reflns_limit_l_max 16
_diffrn_reflns_limit_l_min -16
_diffrn_reflns_number 10013
_diffrn_reflns_theta_full 35.04
_diffrn_reflns_theta_max 35.04
_diffrn_reflns_theta_min 2.72
_exptl_absorpt_coefficient_mu 1.908
_exptl_absorpt_correction_T_max 0.867
_exptl_absorpt_correction_T_min 0.783
_exptl_absorpt_correction_type Integration
_exptl_absorpt_process_details 'Face-indexed analytical'
_exptl_crystal_colour 'Pale blue'
_exptl_crystal_density_diffrn 2.926
_exptl_crystal_density_meas ?
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description 'Needle prism fragment'
_exptl_crystal_F_000 600
_exptl_crystal_size_max 0.116
_exptl_crystal_size_mid 0.100
_exptl_crystal_size_min 0.084
_refine_diff_density_max 0.631
_refine_diff_density_min -0.540
_refine_diff_density_rms 0.140
_refine_ls_extinction_coef 0.0036(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method SHELXL
_refine_ls_goodness_of_fit_ref 1.683
_refine_ls_matrix_type full
_refine_ls_number_parameters 170
_refine_ls_number_reflns 3094
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.683
_refine_ls_R_factor_all 0.0422
_refine_ls_R_factor_gt 0.0375
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0100P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0732
_refine_ls_wR_factor_ref 0.0741
_reflns_number_gt 2824
_reflns_number_total 3094
_reflns_threshold_expression >2sigma(I)
_cod_data_source_file cm0513738si20050624_045134.cif
_cod_data_source_block v1150m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
;
_cod_original_sg_symbol_H-M P2(1)/c
_cod_database_code 1101142
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
V1 V 0.0000 0.0000 0.0000 0.00504(9) Uani 1 2 d S . .
V2 V 0.0000 0.5000 0.0000 0.00504(9) Uani 1 2 d S . .
P1 P 0.25228(7) 0.24486(4) -0.02391(5) 0.00549(9) Uani 1 1 d . . .
O1 O 0.23725(19) 0.38069(11) 0.02574(12) 0.0062(2) Uani 1 1 d . . .
O2 O 0.05840(19) 0.17578(11) 0.03365(12) 0.0072(2) Uani 1 1 d . . .
O3 O 0.44757(19) 0.18415(11) 0.03134(12) 0.0075(2) Uani 1 1 d . . .
O4 O 0.2437(2) 0.24439(11) -0.17161(12) 0.0084(2) Uani 1 1 d . . .
P2 P 0.74141(7) 0.42066(4) 0.24432(4) 0.00517(9) Uani 1 1 d . . .
O5 O 0.5459(2) 0.48654(11) 0.19560(13) 0.0077(2) Uani 1 1 d . . .
O6 O 0.76408(19) 0.44413(11) 0.39077(12) 0.0070(2) Uani 1 1 d . . .
O7 O 0.7395(2) 0.28209(11) 0.21687(12) 0.0080(2) Uani 1 1 d . . .
O8 O 0.93987(19) 0.48174(11) 0.18299(12) 0.0069(2) Uani 1 1 d . . .
F1 F -0.22356(16) 0.02856(9) 0.13221(10) 0.0089(2) Uani 1 1 d . . .
F2 F -0.21151(17) 0.37695(9) -0.05764(11) 0.0110(2) Uani 1 1 d . . .
Li1 Li 0.5000 0.0000 0.0000 0.0143(10) Uani 1 2 d S . .
Li2 Li 0.5000 0.5000 0.0000 0.0172(11) Uani 1 2 d S . .
Li3 Li 0.7408(5) -0.0834(3) 0.2715(3) 0.0120(7) Uani 1 1 d . . .
Li4 Li 0.7448(5) 0.2237(3) 0.0250(3) 0.0098(6) Uani 1 1 d . . .
Li5 Li 0.4930(5) 0.1648(3) 0.2313(3) 0.0136(7) Uani 1 1 d . . .
Li6 Li 0.9677(6) 0.1643(3) 0.2528(4) 0.0195(8) Uani 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
V1 0.00536(18) 0.00408(16) 0.00569(18) 0.00023(14) -0.00045(14) 0.00011(13)
V2 0.00589(18) 0.00422(16) 0.00501(18) 0.00047(14) 0.00020(14) 0.00069(13)
P1 0.00537(19) 0.00431(18) 0.0068(2) -0.00019(15) -0.00026(15) -0.00002(14)
O1 0.0072(5) 0.0047(5) 0.0068(6) -0.0005(4) -0.0007(4) 0.0002(4)
O2 0.0056(5) 0.0056(5) 0.0103(6) -0.0001(4) 0.0009(5) -0.0006(4)
O3 0.0066(6) 0.0066(5) 0.0092(6) 0.0003(4) -0.0011(4) 0.0012(4)
O4 0.0116(6) 0.0073(5) 0.0063(6) -0.0009(4) -0.0005(5) -0.0002(4)
P2 0.00543(19) 0.00485(18) 0.0052(2) -0.00002(15) -0.00024(14) -0.00020(15)
O5 0.0063(5) 0.0082(5) 0.0085(6) 0.0012(5) -0.0004(4) 0.0004(4)
O6 0.0081(6) 0.0081(5) 0.0050(6) -0.0010(4) -0.0009(4) -0.0008(4)
O7 0.0096(6) 0.0052(5) 0.0093(6) -0.0013(4) -0.0008(5) -0.0001(4)
O8 0.0064(5) 0.0082(5) 0.0062(6) 0.0002(4) 0.0010(4) -0.0009(4)
F1 0.0091(5) 0.0096(5) 0.0080(5) 0.0012(4) 0.0019(4) 0.0009(4)
F2 0.0128(5) 0.0082(5) 0.0118(6) 0.0013(4) -0.0039(4) -0.0034(4)
Li1 0.013(2) 0.0071(19) 0.023(3) -0.0007(18) 0.005(2) 0.0011(17)
Li2 0.019(3) 0.021(3) 0.011(2) 0.005(2) -0.001(2) -0.010(2)
Li3 0.0115(16) 0.0115(15) 0.0132(17) 0.0004(12) 0.0003(13) 0.0000(12)
Li4 0.0083(14) 0.0103(14) 0.0108(16) -0.0020(12) -0.0006(12) 0.0004(11)
Li5 0.0162(17) 0.0116(15) 0.0130(18) 0.0007(13) 0.0013(14) -0.0031(13)
Li6 0.022(2) 0.0119(16) 0.024(2) -0.0008(14) -0.0083(16) 0.0046(14)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 V1 O2 180.00(7) 3 . ?
O2 V1 O6 87.22(5) 3 2_645 ?
O2 V1 O6 92.78(5) . 2_645 ?
O2 V1 O6 92.78(5) 3 4_465 ?
O2 V1 O6 87.22(5) . 4_465 ?
O6 V1 O6 180.00(6) 2_645 4_465 ?
O2 V1 F1 82.16(4) 3 3 ?
O2 V1 F1 97.84(4) . 3 ?
O6 V1 F1 78.89(5) 2_645 3 ?
O6 V1 F1 101.11(5) 4_465 3 ?
O2 V1 F1 97.84(4) 3 . ?
O2 V1 F1 82.16(4) . . ?
O6 V1 F1 101.11(5) 2_645 . ?
O6 V1 F1 78.89(5) 4_465 . ?
F1 V1 F1 180.00(6) 3 . ?
O8 V2 O8 180.0 1_455 3_665 ?
O8 V2 F2 95.37(5) 1_455 . ?
O8 V2 F2 84.63(5) 3_665 . ?
O8 V2 F2 84.63(5) 1_455 3_565 ?
O8 V2 F2 95.37(5) 3_665 3_565 ?
F2 V2 F2 180.00(8) . 3_565 ?
O8 V2 O1 87.30(5) 1_455 . ?
O8 V2 O1 92.70(5) 3_665 . ?
F2 V2 O1 96.99(5) . . ?
F2 V2 O1 83.01(5) 3_565 . ?
O8 V2 O1 92.70(5) 1_455 3_565 ?
O8 V2 O1 87.30(5) 3_665 3_565 ?
F2 V2 O1 83.01(5) . 3_565 ?
F2 V2 O1 96.99(5) 3_565 3_565 ?
O1 V2 O1 180.0 . 3_565 ?
O3 P1 O4 113.93(7) . . ?
O3 P1 O1 109.35(7) . . ?
O4 P1 O1 109.40(7) . . ?
O3 P1 O2 107.24(7) . . ?
O4 P1 O2 110.70(7) . . ?
O1 P1 O2 105.89(7) . . ?
P1 O1 V2 127.40(7) . . ?
P1 O1 Li2 118.66(7) . . ?
V2 O1 Li2 100.78(5) . . ?
P1 O1 Li3 119.42(11) . 2_655 ?
V2 O1 Li3 93.66(10) . 2_655 ?
Li2 O1 Li3 87.90(10) . 2_655 ?
P1 O2 V1 122.85(7) . . ?
P1 O2 Li4 128.93(12) . 1_455 ?
V1 O2 Li4 92.92(10) . 1_455 ?
P1 O2 Li6 126.19(12) . 1_455 ?
V1 O2 Li6 94.29(10) . 1_455 ?
Li4 O2 Li6 79.51(14) 1_455 1_455 ?
P1 O3 Li4 133.68(13) . . ?
P1 O3 Li1 119.59(7) . . ?
Li4 O3 Li1 92.81(11) . . ?
P1 O3 Li5 121.85(12) . . ?
Li4 O3 Li5 85.52(15) . . ?
Li1 O3 Li5 92.22(10) . . ?
P1 O4 Li3 120.86(12) . 3_655 ?
P1 O4 Li5 116.58(12) . 4_565 ?
Li3 O4 Li5 96.65(14) 3_655 4_565 ?
P1 O4 Li6 112.98(13) . 4_465 ?
Li3 O4 Li6 104.15(15) 3_655 4_465 ?
Li5 O4 Li6 102.99(14) 4_565 4_465 ?
O5 P2 O7 113.00(7) . . ?
O5 P2 O6 109.07(7) . . ?
O7 P2 O6 110.20(7) . . ?
O5 P2 O8 109.21(7) . . ?
O7 P2 O8 110.15(7) . . ?
O6 P2 O8 104.89(7) . . ?
P2 O5 Li3 120.83(12) . 2_655 ?
P2 O5 Li2 118.56(7) . . ?
Li3 O5 Li2 93.79(11) 2_655 . ?
P2 O5 Li5 114.09(12) . 2_655 ?
Li3 O5 Li5 100.18(14) 2_655 2_655 ?
Li2 O5 Li5 106.13(11) . 2_655 ?
P2 O6 V1 133.20(7) . 2_655 ?
P2 O6 Li1 119.98(7) . 2_655 ?
V1 O6 Li1 102.03(5) 2_655 2_655 ?
P2 O6 Li4 117.66(11) . 4_566 ?
V1 O6 Li4 86.11(9) 2_655 4_566 ?
Li1 O6 Li4 81.70(9) 2_655 4_566 ?
P2 O7 Li6 126.44(14) . . ?
P2 O7 Li5 127.36(12) . . ?
Li6 O7 Li5 98.88(16) . . ?
P2 O7 Li4 118.33(11) . . ?
Li6 O7 Li4 88.52(15) . . ?
Li5 O7 Li4 83.97(14) . . ?
P2 O8 V2 126.87(8) . 1_655 ?
P2 O8 Li6 118.62(13) . 2_755 ?
V2 O8 Li6 98.95(12) 1_655 2_755 ?
P2 O8 Li3 121.63(11) . 2_755 ?
V2 O8 Li3 93.47(10) 1_655 2_755 ?
Li6 O8 Li3 88.46(14) 2_755 2_755 ?
Li3 F1 V1 120.68(11) 1_455 . ?
Li3 F1 Li1 106.52(11) 1_455 1_455 ?
V1 F1 Li1 96.63(4) . 1_455 ?
Li3 F1 Li6 93.06(14) 1_455 1_455 ?
V1 F1 Li6 95.55(11) . 1_455 ?
Li1 F1 Li6 147.13(10) 1_455 1_455 ?
Li3 F1 Li4 154.90(14) 1_455 1_455 ?
V1 F1 Li4 82.84(8) . 1_455 ?
Li1 F1 Li4 76.72(9) 1_455 1_455 ?
Li6 F1 Li4 74.67(13) 1_455 1_455 ?
Li3 F1 Li5 88.52(13) 1_455 1_455 ?
V1 F1 Li5 150.53(9) . 1_455 ?
Li1 F1 Li5 76.85(9) 1_455 1_455 ?
Li6 F1 Li5 77.57(12) 1_455 1_455 ?
Li4 F1 Li5 67.69(11) 1_455 1_455 ?
Li4 F2 V2 123.39(12) 1_455 . ?
Li4 F2 Li6 106.95(14) 1_455 4_465 ?
V2 F2 Li6 92.92(10) . 4_465 ?
Li4 F2 Li2 105.36(11) 1_455 1_455 ?
V2 F2 Li2 94.32(4) . 1_455 ?
Li6 F2 Li2 135.32(10) 4_465 1_455 ?
O3 Li1 O3 180.00(10) 3_655 . ?
O3 Li1 O6 86.46(5) 3_655 2_645 ?
O3 Li1 O6 93.54(5) . 2_645 ?
O3 Li1 O6 93.54(5) 3_655 4_565 ?
O3 Li1 O6 86.46(5) . 4_565 ?
O6 Li1 O6 180.00(6) 2_645 4_565 ?
O3 Li1 F1 95.90(4) 3_655 1_655 ?
O3 Li1 F1 84.10(4) . 1_655 ?
O6 Li1 F1 109.39(4) 2_645 1_655 ?
O6 Li1 F1 70.61(4) 4_565 1_655 ?
O3 Li1 F1 84.10(4) 3_655 3 ?
O3 Li1 F1 95.90(4) . 3 ?
O6 Li1 F1 70.61(4) 2_645 3 ?
O6 Li1 F1 109.39(4) 4_565 3 ?
F1 Li1 F1 180.00(6) 1_655 3 ?
O3 Li1 Li4 42.21(7) 3_655 3_655 ?
O3 Li1 Li4 137.79(7) . 3_655 ?
O6 Li1 Li4 51.74(7) 2_645 3_655 ?
O6 Li1 Li4 128.26(7) 4_565 3_655 ?
F1 Li1 Li4 126.22(7) 1_655 3_655 ?
F1 Li1 Li4 53.78(7) 3 3_655 ?
O3 Li1 Li4 137.79(7) 3_655 . ?
O3 Li1 Li4 42.21(7) . . ?
O6 Li1 Li4 128.26(7) 2_645 . ?
O6 Li1 Li4 51.74(7) 4_565 . ?
F1 Li1 Li4 53.78(7) 1_655 . ?
F1 Li1 Li4 126.22(7) 3 . ?
Li4 Li1 Li4 180.0 3_655 . ?
O3 Li1 Li5 44.79(8) 3_655 3_655 ?
O3 Li1 Li5 135.21(8) . 3_655 ?
O6 Li1 Li5 105.89(7) 2_645 3_655 ?
O6 Li1 Li5 74.11(7) 4_565 3_655 ?
F1 Li1 Li5 124.04(7) 1_655 3_655 ?
F1 Li1 Li5 55.96(7) 3 3_655 ?
Li4 Li1 Li5 55.82(9) 3_655 3_655 ?
Li4 Li1 Li5 124.18(9) . 3_655 ?
O3 Li1 Li5 135.21(8) 3_655 . ?
O3 Li1 Li5 44.79(8) . . ?
O6 Li1 Li5 74.11(7) 2_645 . ?
O6 Li1 Li5 105.89(7) 4_565 . ?
F1 Li1 Li5 55.96(7) 1_655 . ?
F1 Li1 Li5 124.04(7) 3 . ?
Li4 Li1 Li5 124.18(9) 3_655 . ?
Li4 Li1 Li5 55.82(9) . . ?
Li5 Li1 Li5 180.00(8) 3_655 . ?
O5 Li2 O5 180.0 . 3_665 ?
O5 Li2 O1 86.82(5) . . ?
O5 Li2 O1 93.18(5) 3_665 . ?
O5 Li2 O1 93.18(5) . 3_665 ?
O5 Li2 O1 86.82(5) 3_665 3_665 ?
O1 Li2 O1 180.00(5) . 3_665 ?
O5 Li2 F2 95.82(4) . 1_655 ?
O5 Li2 F2 84.18(4) 3_665 1_655 ?
O1 Li2 F2 107.78(4) . 1_655 ?
O1 Li2 F2 72.22(4) 3_665 1_655 ?
O5 Li2 F2 84.18(4) . 3_565 ?
O5 Li2 F2 95.82(4) 3_665 3_565 ?
O1 Li2 F2 72.22(4) . 3_565 ?
O1 Li2 F2 107.78(4) 3_665 3_565 ?
F2 Li2 F2 180.0 1_655 3_565 ?
O5 Li2 Li3 42.39(7) . 2_655 ?
O5 Li2 Li3 137.61(7) 3_665 2_655 ?
O1 Li2 Li3 46.33(7) . 2_655 ?
O1 Li2 Li3 133.67(7) 3_665 2_655 ?
F2 Li2 Li3 115.96(7) 1_655 2_655 ?
F2 Li2 Li3 64.04(7) 3_565 2_655 ?
O5 Li2 Li3 137.61(7) . 4_565 ?
O5 Li2 Li3 42.39(7) 3_665 4_565 ?
O1 Li2 Li3 133.67(7) . 4_565 ?
O1 Li2 Li3 46.33(7) 3_665 4_565 ?
F2 Li2 Li3 64.04(7) 1_655 4_565 ?
F2 Li2 Li3 115.96(7) 3_565 4_565 ?
Li3 Li2 Li3 180.0 2_655 4_565 ?
F1 Li3 O5 89.98(15) 1_655 2_645 ?
F1 Li3 O4 98.58(16) 1_655 3_655 ?
O5 Li3 O4 117.04(17) 2_645 3_655 ?
F1 Li3 O1 148.78(18) 1_655 2_645 ?
O5 Li3 O1 87.66(14) 2_645 2_645 ?
O4 Li3 O1 110.17(15) 3_655 2_645 ?
F1 Li3 O8 81.40(13) 1_655 2_745 ?
O5 Li3 O8 133.13(17) 2_645 2_745 ?
O4 Li3 O8 109.80(15) 3_655 2_745 ?
O1 Li3 O8 77.70(12) 2_645 2_745 ?
F1 Li3 Li2 118.63(14) 1_655 2_645 ?
O5 Li3 Li2 43.82(8) 2_645 2_645 ?
O4 Li3 Li2 134.05(14) 3_655 2_645 ?
O1 Li3 Li2 45.77(7) 2_645 2_645 ?
O8 Li3 Li2 102.01(12) 2_745 2_645 ?
F1 Li3 Li6 48.40(11) 1_655 . ?
O5 Li3 Li6 96.46(14) 2_645 . ?
O4 Li3 Li6 134.19(16) 3_655 . ?
O1 Li3 Li6 100.97(14) 2_645 . ?
O8 Li3 Li6 45.22(10) 2_745 . ?
Li2 Li3 Li6 91.72(11) 2_645 . ?
F1 Li3 Li5 127.46(17) 1_655 2_645 ?
O5 Li3 Li5 83.92(13) 2_645 2_645 ?
O4 Li3 Li5 42.84(9) 3_655 2_645 ?
O1 Li3 Li5 83.22(12) 2_645 2_645 ?
O8 Li3 Li5 136.50(15) 2_745 2_645 ?
Li2 Li3 Li5 91.43(11) 2_645 2_645 ?
Li6 Li3 Li5 175.80(16) . 2_645 ?
F1 Li3 Li5 54.23(10) 1_655 . ?
O5 Li3 Li5 40.83(9) 2_645 . ?
O4 Li3 Li5 133.53(16) 3_655 . ?
O1 Li3 Li5 108.49(14) 2_645 . ?
O8 Li3 Li5 102.72(13) 2_745 . ?
Li2 Li3 Li5 65.64(9) 2_645 . ?
Li6 Li3 Li5 58.69(10) . . ?
Li5 Li3 Li5 120.40(10) 2_645 . ?
F2 Li4 O3 110.65(17) 1_655 . ?
F2 Li4 O2 95.54(15) 1_655 1_655 ?
O3 Li4 O2 152.43(19) . 1_655 ?
F2 Li4 O7 99.92(15) 1_655 . ?
O3 Li4 O7 91.02(14) . . ?
O2 Li4 O7 92.83(14) 1_655 . ?
F2 Li4 O6 114.13(16) 1_655 4_565 ?
O3 Li4 O6 84.24(13) . 4_565 ?
O2 Li4 O6 77.08(11) 1_655 4_565 ?
O7 Li4 O6 145.10(17) . 4_565 ?
F2 Li4 F1 166.65(18) 1_655 1_655 ?
O3 Li4 F1 82.68(13) . 1_655 ?
O2 Li4 F1 71.20(11) 1_655 1_655 ?
O7 Li4 F1 79.75(12) . 1_655 ?
O6 Li4 F1 65.35(9) 4_565 1_655 ?
F2 Li4 Li5 130.07(17) 1_655 . ?
O3 Li4 Li5 49.82(11) . . ?
O2 Li4 Li5 118.13(16) 1_655 . ?
O7 Li4 Li5 46.92(10) . . ?
O6 Li4 Li5 108.90(14) 4_565 . ?
F1 Li4 Li5 58.83(10) 1_655 . ?
F2 Li4 Li6 120.35(16) 1_655 . ?
O3 Li4 Li6 114.18(17) . . ?
O2 Li4 Li6 54.74(12) 1_655 . ?
O7 Li4 Li6 43.91(10) . . ?
O6 Li4 Li6 107.65(14) 4_565 . ?
F1 Li4 Li6 50.87(10) 1_655 . ?
Li5 Li4 Li6 65.66(13) . . ?
F2 Li4 Li1 140.66(16) 1_655 . ?
O3 Li4 Li1 44.98(8) . . ?
O2 Li4 Li1 108.47(13) 1_655 . ?
O7 Li4 Li1 109.22(13) . . ?
O6 Li4 Li1 46.56(7) 4_565 . ?
F1 Li4 Li1 49.50(7) 1_655 . ?
Li5 Li4 Li1 64.06(10) . . ?
Li6 Li4 Li1 98.98(12) . . ?
F2 Li4 Li2 42.06(7) 1_655 . ?
O3 Li4 Li2 75.33(10) . . ?
O2 Li4 Li2 132.15(14) 1_655 . ?
O7 Li4 Li2 78.44(10) . . ?
O6 Li4 Li2 132.62(13) 4_565 . ?
F1 Li4 Li2 148.53(13) 1_655 . ?
Li5 Li4 Li2 89.70(11) . . ?
Li6 Li4 Li2 119.68(13) . . ?
Li1 Li4 Li2 118.89(10) . . ?
O7 Li5 O5 134.25(19) . 2_645 ?
O7 Li5 O3 88.35(14) . . ?
O5 Li5 O3 115.73(16) 2_645 . ?
O7 Li5 O4 109.12(16) . 4_566 ?
O5 Li5 O4 99.43(14) 2_645 4_566 ?
O3 Li5 O4 108.71(17) . 4_566 ?
O7 Li5 F1 77.36(12) . 1_655 ?
O5 Li5 F1 72.45(11) 2_645 1_655 ?
O3 Li5 F1 75.83(11) . 1_655 ?
O4 Li5 F1 171.88(17) 4_566 1_655 ?
O7 Li5 Li4 49.12(11) . . ?
O5 Li5 Li4 124.51(16) 2_645 . ?
O3 Li5 Li4 44.66(10) . . ?
O4 Li5 Li4 134.45(17) 4_566 . ?
F1 Li5 Li4 53.48(9) 1_655 . ?
O7 Li5 Li1 107.50(13) . . ?
O5 Li5 Li1 75.26(10) 2_645 . ?
O3 Li5 Li1 42.99(7) . . ?
O4 Li5 Li1 131.94(15) 4_566 . ?
F1 Li5 Li1 47.19(6) 1_655 . ?
Li4 Li5 Li1 60.12(10) . . ?
O7 Li5 Li6 39.88(10) . . ?
O5 Li5 Li6 95.17(15) 2_645 . ?
O3 Li5 Li6 102.08(15) . . ?
O4 Li5 Li6 135.44(17) 4_566 . ?
F1 Li5 Li6 47.29(9) 1_655 . ?
Li4 Li5 Li6 58.47(12) . . ?
Li1 Li5 Li6 92.46(12) . . ?
O7 Li5 Li3 79.83(12) . 2_655 ?
O5 Li5 Li3 139.11(16) 2_645 2_655 ?
O3 Li5 Li3 80.70(13) . 2_655 ?
O4 Li5 Li3 40.51(9) 4_566 2_655 ?
F1 Li5 Li3 147.51(15) 1_655 2_655 ?
Li4 Li5 Li3 94.04(13) . 2_655 ?
Li1 Li5 Li3 121.41(13) . 2_655 ?
Li6 Li5 Li3 118.80(14) . 2_655 ?
O7 Li5 Li3 98.86(14) . . ?
O5 Li5 Li3 38.99(9) 2_645 . ?
O3 Li5 Li3 106.51(14) . . ?
O4 Li5 Li3 135.04(16) 4_566 . ?
F1 Li5 Li3 37.25(8) 1_655 . ?
Li4 Li5 Li3 90.44(13) . . ?
Li1 Li5 Li3 65.88(9) . . ?
Li6 Li5 Li3 59.13(11) . . ?
Li3 Li5 Li3 172.68(13) 2_655 . ?
O7 Li5 Li2 112.88(14) . 2_645 ?
O5 Li5 Li2 36.68(7) 2_645 2_645 ?
O3 Li5 Li2 152.39(15) . 2_645 ?
O4 Li5 Li2 81.76(11) 4_566 2_645 ?
F1 Li5 Li2 91.25(10) 1_655 2_645 ?
Li4 Li5 Li2 140.68(14) . 2_645 ?
Li1 Li5 Li2 110.99(10) . 2_645 ?
Li6 Li5 Li2 85.63(12) . 2_645 ?
Li3 Li5 Li2 119.03(12) 2_655 2_645 ?
Li3 Li5 Li2 54.72(8) . 2_645 ?
O7 Li6 O8 148.1(2) . 2_745 ?
O7 Li6 O4 111.98(17) . 4_666 ?
O8 Li6 O4 94.70(15) 2_745 4_666 ?
O7 Li6 F1 85.23(15) . 1_655 ?
O8 Li6 F1 74.32(12) 2_745 1_655 ?
O4 Li6 F1 157.9(2) 4_666 1_655 ?
O7 Li6 F2 85.52(15) . 4_666 ?
O8 Li6 F2 72.36(12) 2_745 4_666 ?
O4 Li6 F2 100.27(16) 4_666 4_666 ?
F1 Li6 F2 94.66(15) 1_655 4_666 ?
O7 Li6 O2 87.91(15) . 1_655 ?
O8 Li6 O2 106.27(16) 2_745 1_655 ?
O4 Li6 O2 97.36(16) 4_666 1_655 ?
F1 Li6 O2 68.46(11) 1_655 1_655 ?
F2 Li6 O2 162.37(19) 4_666 1_655 ?
O7 Li6 Li4 47.57(11) . . ?
O8 Li6 Li4 126.91(17) 2_745 . ?
O4 Li6 Li4 127.39(17) 4_666 . ?
F1 Li6 Li4 54.45(11) 1_655 . ?
F2 Li6 Li4 120.46(16) 4_666 . ?
O2 Li6 Li4 45.74(10) 1_655 . ?
O7 Li6 Li5 41.24(10) . . ?
O8 Li6 Li5 107.23(16) 2_745 . ?
O4 Li6 Li5 146.72(17) 4_666 . ?
F1 Li6 Li5 55.14(11) 1_655 . ?
F2 Li6 Li5 64.68(12) 4_666 . ?
O2 Li6 Li5 100.00(14) 1_655 . ?
Li4 Li6 Li5 55.87(11) . . ?
O7 Li6 Li3 103.27(16) . . ?
O8 Li6 Li3 46.32(10) 2_745 . ?
O4 Li6 Li3 139.69(17) 4_666 . ?
F1 Li6 Li3 38.54(9) 1_655 . ?
F2 Li6 Li3 62.89(11) 4_666 . ?
O2 Li6 Li3 102.98(14) 1_655 . ?
Li4 Li6 Li3 90.83(14) . . ?
Li5 Li6 Li3 62.19(12) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
V1 O2 1.9622(12) 3 ?
V1 O2 1.9622(12) . ?
V1 O6 1.9745(12) 2_645 ?
V1 O6 1.9745(12) 4_465 ?
V1 F1 2.0004(10) 3 ?
V1 F1 2.0004(10) . ?
V2 O8 1.9483(12) 1_455 ?
V2 O8 1.9483(12) 3_665 ?
V2 F2 1.9814(10) . ?
V2 F2 1.9814(10) 3_565 ?
V2 O1 2.0003(12) . ?
V2 O1 2.0003(12) 3_565 ?
P1 O3 1.5163(13) . ?
P1 O4 1.5346(14) . ?
P1 O1 1.5552(12) . ?
P1 O2 1.5595(12) . ?
O1 Li2 2.1254(12) . ?
O1 Li3 2.146(4) 2_655 ?
O2 Li4 2.062(3) 1_455 ?
O2 Li6 2.351(4) 1_455 ?
O3 Li4 1.938(3) . ?
O3 Li1 2.0390(12) . ?
O3 Li5 2.107(4) . ?
O4 Li3 2.024(3) 3_655 ?
O4 Li5 2.118(4) 4_565 ?
O4 Li6 2.160(4) 4_465 ?
P2 O5 1.5181(13) . ?
P2 O7 1.5206(13) . ?
P2 O6 1.5483(13) . ?
P2 O8 1.5596(12) . ?
O5 Li3 2.003(3) 2_655 ?
O5 Li2 2.0570(13) . ?
O5 Li5 2.081(4) 2_655 ?
O6 V1 1.9745(12) 2_655 ?
O6 Li1 2.1143(12) 2_655 ?
O6 Li4 2.287(3) 4_566 ?
O7 Li6 1.964(4) . ?
O7 Li5 2.019(4) . ?
O7 Li4 2.090(4) . ?
O8 V2 1.9483(12) 1_655 ?
O8 Li6 2.159(4) 2_755 ?
O8 Li3 2.200(3) 2_755 ?
F1 Li3 1.897(3) 1_455 ?
F1 Li1 2.2512(11) 1_455 ?
F1 Li6 2.277(4) 1_455 ?
F1 Li4 2.388(3) 1_455 ?
F1 Li5 2.543(4) 1_455 ?
F2 Li4 1.882(3) 1_455 ?
F2 Li6 2.318(4) 4_465 ?
F2 Li2 2.3417(11) 1_455 ?
Li1 O3 2.0390(12) 3_655 ?
Li1 O6 2.1143(12) 2_645 ?
Li1 O6 2.1143(12) 4_565 ?
Li1 F1 2.2512(11) 1_655 ?
Li1 F1 2.2512(11) 3 ?
Li1 Li4 2.881(3) 3_655 ?
Li1 Li4 2.881(3) . ?
Li1 Li5 2.988(3) 3_655 ?
Li1 Li5 2.988(3) . ?
Li2 O5 2.0570(13) 3_665 ?
Li2 O1 2.1254(12) 3_665 ?
Li2 F2 2.3417(11) 1_655 ?
Li2 F2 2.3417(11) 3_565 ?
Li2 Li3 2.964(3) 2_655 ?
Li2 Li3 2.964(3) 4_565 ?
Li3 F1 1.897(3) 1_655 ?
Li3 O5 2.003(3) 2_645 ?
Li3 O4 2.024(3) 3_655 ?
Li3 O1 2.146(4) 2_645 ?
Li3 O8 2.200(3) 2_745 ?
Li3 Li2 2.964(3) 2_645 ?
Li3 Li6 3.040(5) . ?
Li3 Li5 3.095(5) 2_645 ?
Li3 Li5 3.133(5) . ?
Li4 F2 1.882(3) 1_655 ?
Li4 O2 2.062(3) 1_655 ?
Li4 O6 2.287(3) 4_565 ?
Li4 F1 2.388(3) 1_655 ?
Li4 Li5 2.749(5) . ?
Li4 Li6 2.831(5) . ?
Li5 O5 2.081(4) 2_645 ?
Li5 O4 2.118(4) 4_566 ?
Li5 F1 2.543(4) 1_655 ?
Li5 Li6 3.026(5) . ?
Li5 Li3 3.095(5) 2_655 ?
Li5 Li2 3.308(3) 2_645 ?
Li6 O8 2.159(4) 2_745 ?
Li6 O4 2.160(4) 4_666 ?
Li6 F1 2.277(4) 1_655 ?
Li6 F2 2.318(4) 4_666 ?
Li6 O2 2.351(4) 1_655 ?
|
1101143.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/11/1101143.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101143
_chemical_formula_sum 'C20 H17 Fe N S'
_chemical_formula_weight 359.26
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-P 2yn'
_symmetry_space_group_name_H-M 'P 1 21/n 1'
_cell_angle_alpha 90.00
_cell_angle_beta 96.120(10)
_cell_angle_gamma 90.00
_cell_formula_units_Z 4
_cell_length_a 7.7210(10)
_cell_length_b 25.495(3)
_cell_length_c 8.5660(10)
_cell_measurement_temperature 293(2)
_cell_volume 1676.6(4)
_diffrn_ambient_temperature 293(2)
_exptl_crystal_density_diffrn 1.423
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
;
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_database_code 1101143
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.82020(11) 0.18801(3) 0.62880(9) 0.0432(3) Uani 1 1 d . . .
C1 C 0.8450(7) 0.0688(2) 0.7393(6) 0.0368(14) Uani 1 1 d . . .
S1 S 0.6330(2) -0.07527(6) 0.62190(18) 0.0573(5) Uani 1 1 d . . .
C2 C 0.7808(7) 0.0242(2) 0.6551(6) 0.0373(15) Uani 1 1 d . . .
H2 H 0.7819 0.0242 0.5467 0.045 Uiso 1 1 calc R . .
C3 C 0.7159(7) -0.0198(2) 0.7252(6) 0.0375(14) Uani 1 1 d . . .
C4 C 0.7152(7) -0.0213(2) 0.8910(6) 0.0398(15) Uani 1 1 d . . .
C5 C 0.7781(7) 0.0226(2) 0.9731(6) 0.0403(15) Uani 1 1 d . . .
C6 C 0.8103(8) 0.0464(2) 1.1360(6) 0.0508(16) Uani 1 1 d . . .
H6A H 0.9003 0.0288 1.2046 0.061 Uiso 1 1 calc R . .
H6B H 0.7057 0.0515 1.1876 0.061 Uiso 1 1 calc R . .
C7 C 0.8743(8) 0.0967(2) 1.0541(6) 0.0490(16) Uani 1 1 d . . .
H7A H 0.7998 0.1271 1.0607 0.059 Uiso 1 1 calc R . .
H7B H 0.9957 0.1054 1.0837 0.059 Uiso 1 1 calc R . .
C8 C 0.8411(7) 0.0663(2) 0.9015(6) 0.0389(14) Uani 1 1 d . . .
C9 C 0.6665(8) -0.0615(2) 0.4234(6) 0.0557(18) Uani 1 1 d . . .
H9A H 0.6077 -0.0295 0.3907 0.083 Uiso 1 1 calc R . .
H9B H 0.6209 -0.0898 0.3573 0.083 Uiso 1 1 calc R . .
H9C H 0.7889 -0.0577 0.4152 0.083 Uiso 1 1 calc R . .
C10 C 0.6522(8) -0.0660(2) 0.9673(7) 0.0466(16) Uani 1 1 d . . .
N11 N 0.6019(7) -0.1026(2) 1.0274(6) 0.0666(16) Uani 1 1 d . . .
C12 C 0.9148(7) 0.1136(2) 0.6596(6) 0.0371(14) Uani 1 1 d . . .
C13 C 1.0380(8) 0.1507(2) 0.7256(7) 0.0458(16) Uani 1 1 d . . .
H13 H 1.0831 0.1519 0.8306 0.055 Uiso 1 1 calc R . .
C14 C 1.0813(8) 0.1851(2) 0.6103(7) 0.0521(16) Uani 1 1 d . . .
H14 H 1.1590 0.2129 0.6246 0.062 Uiso 1 1 calc R . .
C15 C 0.9854(9) 0.1700(2) 0.4666(8) 0.065(2) Uani 1 1 d . . .
H15 H 0.9902 0.1863 0.3701 0.079 Uiso 1 1 calc R . .
C16 C 0.8819(8) 0.1261(2) 0.4944(6) 0.0530(18) Uani 1 1 d . . .
H16 H 0.8065 0.1085 0.4204 0.064 Uiso 1 1 calc R . .
C17 C 0.5635(9) 0.2037(3) 0.5766(10) 0.078(2) Uani 1 1 d . . .
H17 H 0.4877 0.1847 0.5063 0.093 Uiso 1 1 calc R . .
C18 C 0.5976(9) 0.1944(3) 0.7353(10) 0.069(2) Uani 1 1 d . . .
H18 H 0.5466 0.1683 0.7910 0.082 Uiso 1 1 calc R . .
C19 C 0.7205(10) 0.2304(3) 0.7985(9) 0.071(2) Uani 1 1 d . . .
H19 H 0.7667 0.2323 0.9031 0.086 Uiso 1 1 calc R . .
C20 C 0.7631(11) 0.2637(3) 0.6769(12) 0.083(3) Uani 1 1 d . . .
H20 H 0.8420 0.2914 0.6855 0.099 Uiso 1 1 calc R . .
C21 C 0.6632(13) 0.2466(3) 0.5408(11) 0.094(3) Uani 1 1 d . . .
H21 H 0.6632 0.2617 0.4418 0.112 Uiso 1 1 calc R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.0535(6) 0.0327(5) 0.0449(5) 0.0025(4) 0.0126(4) 0.0001(5)
C1 0.039(4) 0.034(3) 0.038(3) 0.000(3) 0.006(3) 0.004(3)
S1 0.0831(13) 0.0411(9) 0.0493(10) -0.0062(8) 0.0145(9) -0.0127(9)
C2 0.047(4) 0.035(3) 0.031(3) -0.001(3) 0.012(3) 0.003(3)
C3 0.034(4) 0.038(3) 0.041(3) -0.004(3) 0.009(3) 0.007(3)
C4 0.038(4) 0.037(3) 0.045(4) 0.002(3) 0.010(3) 0.001(3)
C5 0.040(4) 0.049(4) 0.033(3) 0.004(3) 0.007(3) 0.006(3)
C6 0.057(4) 0.064(4) 0.031(3) -0.002(3) 0.004(3) 0.012(4)
C7 0.054(4) 0.047(4) 0.046(4) -0.005(3) 0.005(3) -0.004(3)
C8 0.046(4) 0.035(3) 0.036(3) -0.002(3) 0.006(3) 0.003(3)
C9 0.072(5) 0.050(4) 0.048(4) -0.013(3) 0.018(4) -0.003(4)
C10 0.048(4) 0.052(4) 0.041(4) 0.007(3) 0.011(3) 0.000(4)
N11 0.071(4) 0.065(4) 0.065(4) 0.012(3) 0.014(3) -0.007(3)
C12 0.037(4) 0.030(3) 0.047(4) -0.002(3) 0.014(3) 0.006(3)
C13 0.049(4) 0.037(3) 0.053(4) -0.001(3) 0.017(3) 0.000(3)
C14 0.054(4) 0.043(4) 0.061(4) -0.003(4) 0.017(4) -0.010(4)
C15 0.094(6) 0.050(4) 0.061(5) 0.000(3) 0.048(4) -0.005(4)
C16 0.083(5) 0.047(4) 0.032(3) -0.004(3) 0.021(3) -0.008(4)
C17 0.062(5) 0.066(5) 0.101(7) 0.002(5) -0.013(5) 0.004(4)
C18 0.049(5) 0.055(5) 0.105(6) 0.007(5) 0.024(4) 0.010(4)
C19 0.079(6) 0.055(5) 0.085(5) -0.017(5) 0.033(5) 0.011(5)
C20 0.073(6) 0.032(4) 0.148(8) -0.013(5) 0.035(6) 0.005(4)
C21 0.118(8) 0.057(5) 0.107(7) 0.034(5) 0.018(6) 0.033(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C21 2.019(7) . ?
Fe1 C17 2.024(7) . ?
Fe1 C19 2.028(6) . ?
Fe1 C20 2.030(6) . ?
Fe1 C13 2.030(6) . ?
Fe1 C15 2.036(6) . ?
Fe1 C18 2.037(7) . ?
Fe1 C12 2.039(5) . ?
Fe1 C16 2.039(6) . ?
Fe1 C14 2.040(6) . ?
C1 C8 1.394(7) . ?
C1 C2 1.408(7) . ?
C1 C12 1.463(7) . ?
S1 C3 1.752(5) . ?
S1 C9 1.782(5) . ?
C2 C3 1.391(7) . ?
C3 C4 1.422(7) . ?
C4 C5 1.383(7) . ?
C4 C10 1.426(8) . ?
C5 C8 1.384(7) . ?
C5 C6 1.517(7) . ?
C6 C7 1.568(7) . ?
C7 C8 1.519(7) . ?
C10 N11 1.152(7) . ?
C12 C13 1.415(7) . ?
C12 C16 1.446(7) . ?
C13 C14 1.387(7) . ?
C14 C15 1.420(8) . ?
C15 C16 1.410(8) . ?
C17 C18 1.377(9) . ?
C17 C21 1.392(10) . ?
C18 C19 1.389(9) . ?
C19 C20 1.409(9) . ?
C20 C21 1.397(10) . ?
|
1101144.cif | #------------------------------------------------------------------------------
#$Date: 2017-09-22 12:02:07 +0300 (Fri, 22 Sep 2017) $
#$Revision: 201170 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/11/1101144.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101144
loop_
_publ_author_name
'Achim M\"uller'
'Christian Beugholt'
'Paul K\"ogerler'
'Hartmut B\"ogge'
'Sergey Bud'ko'
'Marshall Luban'
_publ_contact_author_address
; Fakult\"at f. Chemie
Universit\"at Bielefeld
33501 Bielefeld
Germany
;
_publ_contact_author_email a.mueller@uni-bielefeld.de
_publ_contact_author_fax '49 521 106 6003'
_publ_contact_author_name 'Prof. Dr. A. M\"uller'
_publ_contact_author_phone '49 521 106 6153'
_publ_section_title
;
[MoV12O30(\m2-OH)10H2{NiII(H2O)3}4], a Highly Symmetrical \e-Keggin Unit
Capped with Four NiII Centers: Synthesis and Magnetism
;
_journal_name_full 'Inorganic Chemistry'
_journal_page_first 5176
_journal_page_last 5177
_journal_paper_doi 10.1021/ic0005285
_journal_volume 39
_journal_year 2000
_chemical_formula_sum 'H64 Mo12 Ni4 O66'
_chemical_formula_weight 2506.63
_space_group_IT_number 12
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-C 2y'
_symmetry_space_group_name_H-M 'C 1 2/m 1'
_cell_angle_alpha 90.00
_cell_angle_beta 111.1430(10)
_cell_angle_gamma 90.00
_cell_formula_units_Z 4
_cell_length_a 29.7553(15)
_cell_length_b 18.0498(9)
_cell_length_c 12.2258(6)
_cell_measurement_temperature 183(2)
_cell_volume 6124.2(5)
_diffrn_ambient_temperature 183(2)
_exptl_crystal_density_diffrn 2.719
_cod_depositor_comments
;
Correcting the _chemical_formula_sum data item value by changing it from
'H64 I4 M N O78' to 'H64 Mo12 Ni4 O66'.
Antanas Vaitkus,
2017-09-22
;
_cod_original_sg_symbol_H-M 'C 2/m'
_cod_original_formula_sum 'H64 MO12 NI4 O66'
_cod_database_code 1101144
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.278345(15) 0.42841(2) 1.04048(4) 0.02824(12) Uani 1 1 d . . .
Mo2 Mo 0.174249(15) 0.33512(2) 0.99910(3) 0.02665(11) Uani 1 1 d . . .
Mo3 Mo 0.264600(15) 0.33116(2) 1.26450(4) 0.02964(12) Uani 1 1 d . . .
Mo4 Mo 0.094472(14) 0.40491(2) 0.96452(3) 0.02197(11) Uani 1 1 d . . .
Mo5 Mo 0.253447(15) 0.40405(2) 1.44414(4) 0.03034(12) Uani 1 1 d . . .
Mo6 Mo 0.07910(2) 0.5000 1.18393(5) 0.02422(14) Uani 1 2 d S . .
Mo7 Mo 0.15047(3) 0.5000 1.40442(6) 0.03299(16) Uani 1 2 d S . .
Ni1 Ni 0.16638(3) 0.5000 0.81193(7) 0.02639(19) Uani 1 2 d S . .
Ni2 Ni 0.34138(3) 0.5000 1.34299(8) 0.0367(2) Uani 1 2 d S . .
Ni3 Ni 0.13903(2) 0.31703(4) 1.25965(5) 0.02745(15) Uani 1 1 d . . .
O1 O 0.23349(18) 0.5000 0.9370(4) 0.0282(10) Uani 1 2 d S . .
O2 O 0.22548(13) 0.40574(19) 1.1184(3) 0.0293(7) Uani 1 1 d . . .
O3 O 0.30834(17) 0.5000 1.1656(4) 0.0309(11) Uani 1 2 d S . .
O4 O 0.23140(13) 0.3463(2) 0.9334(3) 0.0310(7) Uani 1 1 d . . .
O5 O 0.30893(14) 0.3488(2) 1.1710(3) 0.0352(8) Uani 1 1 d . . .
O6 O 0.31957(15) 0.4104(2) 0.9775(4) 0.0418(9) Uani 1 1 d . . .
O7 O 0.13383(12) 0.34201(18) 1.0938(3) 0.0254(7) Uani 1 1 d . . .
O8 O 0.14558(12) 0.42090(19) 0.9027(3) 0.0265(7) Uani 1 1 d . . .
O9 O 0.21963(12) 0.2646(2) 1.1306(3) 0.0304(7) Uani 1 1 d . . .
O10 O 0.15178(14) 0.2610(2) 0.9085(3) 0.0374(8) Uani 1 1 d . . .
O11 O 0.21101(12) 0.34125(19) 1.3217(3) 0.0277(7) Uani 1 1 d . . .
O12 O 0.29573(13) 0.4180(2) 1.3557(3) 0.0324(8) Uani 1 1 d . . .
O13 O 0.29659(14) 0.2571(2) 1.3379(3) 0.0369(8) Uani 1 1 d . . .
O14 O 0.12208(18) 0.5000 1.0764(4) 0.0264(10) Uani 1 2 d S . .
O15 O 0.04998(12) 0.41953(19) 1.0632(3) 0.0273(7) Uani 1 1 d . . .
O16 O 0.06326(16) 0.5000 0.8665(4) 0.0234(9) Uani 1 2 d S . .
O17 O 0.05366(13) 0.3487(2) 0.8683(3) 0.0331(8) Uani 1 1 d . . .
O18 O 0.21192(19) 0.5000 1.3378(4) 0.0294(10) Uani 1 2 d S . .
O19 O 0.28353(18) 0.5000 1.5311(4) 0.0304(10) Uani 1 2 d S . .
O20 O 0.19643(13) 0.4217(2) 1.4946(3) 0.0305(7) Uani 1 1 d . . .
O21 O 0.28410(14) 0.3468(2) 1.5565(3) 0.0377(9) Uani 1 1 d . . .
O22 O 0.12169(12) 0.4248(2) 1.2832(3) 0.0279(7) Uani 1 1 d . . .
O23 O 0.03101(18) 0.5000 1.2302(4) 0.0316(11) Uani 1 2 d S . .
O24 O 0.11413(19) 0.5000 1.4824(4) 0.0333(11) Uani 1 2 d S . .
O25 O 0.18691(15) 0.4162(2) 0.7221(3) 0.0386(9) Uani 1 1 d . . .
O26 O 0.0980(2) 0.5000 0.6902(5) 0.0492(15) Uani 1 2 d S . .
O27 O 0.3738(2) 0.5000 1.5255(5) 0.0504(16) Uani 1 2 d S . .
O28 O 0.38781(16) 0.4186(3) 1.3320(4) 0.0577(12) Uani 1 1 d . . .
O29 O 0.15686(14) 0.2088(2) 1.2293(3) 0.0368(8) Uani 1 1 d . . .
O30 O 0.06603(13) 0.2932(2) 1.1977(3) 0.0427(9) Uani 1 1 d . . .
O31 O 0.14188(15) 0.2840(2) 1.4238(3) 0.0428(9) Uani 1 1 d . . .
OW1A O 0.4064(6) 0.3513(9) 1.5807(14) 0.087(4) Uiso 0.50 1 d P . .
OW1B O 0.4081(8) 0.3364(12) 1.5380(19) 0.122(7) Uiso 0.50 1 d P . .
OW2A O 0.0952(8) 0.3311(13) 0.6312(19) 0.132(7) Uani 0.50 1 d P . .
OW2B O 0.1035(6) 0.3459(8) 0.5736(13) 0.080(4) Uani 0.50 1 d P . .
OW3A O 0.0214(7) 0.3922(12) 1.4044(18) 0.135(6) Uiso 0.50 1 d P . .
OW3B O 0.0315(7) 0.3417(11) 1.3794(15) 0.110(5) Uiso 0.50 1 d P . .
OW4A O 0.0684(12) 0.2313(17) 0.693(3) 0.182(11) Uiso 0.50 1 d P . .
OW4B O 0.0452(12) 0.2561(17) 0.670(3) 0.167(10) Uiso 0.50 1 d P . .
OW5A O 0.3400(13) 0.5000 1.784(3) 0.164(11) Uiso 0.50 2 d SP . .
OW5B O 0.2731(7) 0.5000 1.7388(15) 0.081(5) Uiso 0.50 2 d SP . .
OW6A O 0.081(2) 0.0000 0.879(5) 0.26(2) Uiso 0.50 2 d SP . .
OW6B O 0.0453(16) 0.0000 0.770(4) 0.198(15) Uiso 0.50 2 d SP . .
OW7A O 0.070(3) 0.141(4) 1.116(6) 0.46(4) Uiso 0.50 1 d P . .
OW7B O 0.0694(8) 0.1562(13) 0.8757(19) 0.157(8) Uiso 0.50 1 d P . .
OW8A O 0.4827(10) 0.2526(18) 1.660(2) 0.203(11) Uiso 0.50 1 d P . .
OW8B O 0.489(3) 0.345(4) 1.543(6) 0.42(4) Uiso 0.50 1 d P . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mo1 0.0247(2) 0.0317(2) 0.0274(2) 0.00031(16) 0.00822(17) 0.00258(16)
Mo2 0.0262(2) 0.0297(2) 0.0238(2) 0.00215(15) 0.00877(17) 0.00718(16)
Mo3 0.0237(2) 0.0332(2) 0.0282(2) 0.00528(16) 0.00484(17) 0.00621(16)
Mo4 0.0206(2) 0.0247(2) 0.01859(19) 0.00009(14) 0.00463(16) 0.00146(14)
Mo5 0.0241(2) 0.0319(2) 0.0266(2) 0.00622(16) -0.00101(17) 0.00055(17)
Mo6 0.0258(3) 0.0260(3) 0.0220(3) 0.000 0.0099(2) 0.000
Mo7 0.0412(4) 0.0289(3) 0.0377(3) 0.000 0.0249(3) 0.000
Ni1 0.0276(4) 0.0304(4) 0.0215(4) 0.000 0.0091(3) 0.000
Ni2 0.0224(5) 0.0534(6) 0.0292(5) 0.000 0.0030(4) 0.000
Ni3 0.0258(3) 0.0299(3) 0.0234(3) 0.0051(2) 0.0051(2) -0.0008(2)
O1 0.029(3) 0.031(3) 0.022(2) 0.000 0.0072(19) 0.000
O2 0.0308(18) 0.0317(18) 0.0260(17) -0.0010(13) 0.0108(15) 0.0031(14)
O3 0.020(2) 0.039(3) 0.030(2) 0.000 0.0047(19) 0.000
O4 0.0291(18) 0.0334(18) 0.0317(18) -0.0015(14) 0.0124(15) 0.0048(15)
O5 0.036(2) 0.0364(19) 0.0334(19) -0.0004(15) 0.0131(16) 0.0067(16)
O6 0.043(2) 0.044(2) 0.043(2) 0.0027(18) 0.0209(18) 0.0066(18)
O7 0.0244(17) 0.0265(16) 0.0244(16) 0.0041(13) 0.0078(13) 0.0050(13)
O8 0.0225(17) 0.0328(17) 0.0233(16) 0.0003(13) 0.0072(13) 0.0066(13)
O9 0.0284(18) 0.0333(19) 0.0272(17) -0.0008(14) 0.0071(14) 0.0029(14)
O10 0.039(2) 0.0329(19) 0.038(2) -0.0052(15) 0.0115(17) 0.0055(16)
O11 0.0258(17) 0.0300(17) 0.0252(16) 0.0017(13) 0.0065(14) 0.0016(14)
O12 0.0294(19) 0.0371(19) 0.0257(17) 0.0013(14) 0.0039(14) 0.0065(15)
O13 0.038(2) 0.038(2) 0.0326(19) 0.0024(15) 0.0096(16) 0.0121(17)
O14 0.030(2) 0.028(2) 0.019(2) 0.000 0.0061(19) 0.000
O15 0.0256(17) 0.0303(17) 0.0245(16) 0.0024(13) 0.0072(14) 0.0031(14)
O16 0.018(2) 0.028(2) 0.022(2) 0.000 0.0043(18) 0.000
O17 0.0307(19) 0.0351(19) 0.0284(18) -0.0051(15) 0.0045(15) 0.0010(15)
O18 0.036(3) 0.030(2) 0.020(2) 0.000 0.008(2) 0.000
O19 0.029(3) 0.035(3) 0.023(2) 0.000 0.005(2) 0.000
O20 0.0280(18) 0.0374(19) 0.0220(16) 0.0017(14) 0.0041(14) 0.0032(15)
O21 0.034(2) 0.040(2) 0.0299(18) 0.0062(15) 0.0007(15) 0.0064(16)
O22 0.0226(17) 0.0374(19) 0.0216(16) 0.0036(14) 0.0054(13) 0.0029(14)
O23 0.026(2) 0.039(3) 0.030(2) 0.000 0.010(2) 0.000
O24 0.037(3) 0.042(3) 0.023(2) 0.000 0.013(2) 0.000
O25 0.053(2) 0.037(2) 0.0304(18) -0.0013(15) 0.0206(18) 0.0098(18)
O26 0.033(3) 0.087(5) 0.026(3) 0.000 0.008(2) 0.000
O27 0.024(3) 0.085(5) 0.030(3) 0.000 -0.006(2) 0.000
O28 0.034(2) 0.082(3) 0.056(3) 0.004(2) 0.014(2) 0.018(2)
O29 0.042(2) 0.0263(17) 0.038(2) 0.0038(15) 0.0095(17) 0.0005(16)
O30 0.0282(19) 0.046(2) 0.045(2) 0.0144(18) 0.0024(17) -0.0072(17)
O31 0.041(2) 0.054(2) 0.0300(19) 0.0112(17) 0.0085(16) -0.0037(19)
OW2A 0.109(14) 0.17(2) 0.121(16) 0.015(14) 0.042(12) -0.023(13)
OW2B 0.098(10) 0.071(8) 0.074(8) 0.003(6) 0.034(8) -0.030(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O6 1.699(4) . ?
Mo1 O3 1.955(4) . ?
Mo1 O1 1.958(4) . ?
Mo1 O5 2.095(4) . ?
Mo1 O4 2.132(4) . ?
Mo1 O2 2.152(4) . ?
Mo1 Mo1 2.5843(9) 6_565 ?
Mo2 O10 1.712(4) . ?
Mo2 O8 1.947(3) . ?
Mo2 O7 1.951(3) . ?
Mo2 O9 2.113(3) . ?
Mo2 O2 2.115(4) . ?
Mo2 O4 2.136(4) . ?
Mo2 Mo4 2.5839(6) . ?
Mo3 O13 1.698(4) . ?
Mo3 O12 1.952(4) . ?
Mo3 O11 1.967(3) . ?
Mo3 O5 2.058(4) . ?
Mo3 O9 2.082(3) . ?
Mo3 O2 2.204(3) . ?
Mo3 Mo5 2.6815(7) . ?
Mo4 O17 1.691(3) . ?
Mo4 O8 1.949(3) . ?
Mo4 O7 1.955(3) . ?
Mo4 O15 2.105(3) . ?
Mo4 O16 2.107(3) . ?
Mo4 O14 2.164(3) . ?
Mo5 O21 1.698(4) . ?
Mo5 O11 1.938(3) . ?
Mo5 O12 1.948(4) . ?
Mo5 O20 2.029(4) . ?
Mo5 O19 2.060(3) . ?
Mo5 O18 2.249(3) . ?
Mo6 O23 1.718(5) . ?
Mo6 O22 1.952(3) 6_565 ?
Mo6 O22 1.952(3) . ?
Mo6 O15 2.029(3) . ?
Mo6 O15 2.029(3) 6_565 ?
Mo6 O14 2.139(5) . ?
Mo6 Mo7 2.7652(9) . ?
Mo7 O24 1.680(5) . ?
Mo7 O22 1.964(3) . ?
Mo7 O22 1.964(3) 6_565 ?
Mo7 O20 1.999(3) 6_565 ?
Mo7 O20 1.999(3) . ?
Mo7 O18 2.254(5) . ?
Ni1 O1 2.031(5) . ?
Ni1 O8 2.036(3) 6_565 ?
Ni1 O8 2.036(3) . ?
Ni1 O26 2.043(6) . ?
Ni1 O25 2.086(4) 6_565 ?
Ni1 O25 2.086(4) . ?
Ni2 O3 2.033(5) . ?
Ni2 O12 2.053(4) . ?
Ni2 O12 2.053(4) 6_565 ?
Ni2 O28 2.054(5) 6_565 ?
Ni2 O28 2.054(5) . ?
Ni2 O27 2.088(5) . ?
Ni3 O7 2.028(3) . ?
Ni3 O11 2.045(3) . ?
Ni3 O22 2.059(4) . ?
Ni3 O31 2.065(4) . ?
Ni3 O30 2.071(4) . ?
Ni3 O29 2.093(4) . ?
O1 Mo1 1.958(4) 6_565 ?
O3 Mo1 1.955(4) 6_565 ?
O14 Mo4 2.164(3) 6_565 ?
O16 Mo4 2.107(3) 6_565 ?
O18 Mo5 2.249(3) 6_565 ?
O19 Mo5 2.060(3) 6_565 ?
OW1A OW1B 0.61(2) . ?
OW2A OW2B 0.868(19) . ?
OW3A OW3B 1.04(2) . ?
OW4A OW4B 0.79(4) . ?
OW4B OW8A 1.82(4) 8_454 ?
OW6A OW6B 1.37(6) . ?
OW8A OW4B 1.82(4) 8_556 ?
OW8B OW8B 1.44(12) 2_658 ?
|
1101145.cif | #------------------------------------------------------------------------------
#$Date: 2018-08-07 14:21:47 +0300 (Tue, 07 Aug 2018) $
#$Revision: 209435 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/11/1101145.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101145
loop_
_publ_author_name
'Gerasko, Olga A.'
'Mainicheva, Ekaterina A.'
'Naumov, Dmitry Yu.'
'Kuratieva, Natalia V.'
'Sokolov, Maxim N.'
'Fedin, Vladimir P.'
_publ_section_title
;
Synthesis and Crystal Structure of Unprecedented Oxo/Hydroxo-Bridged
Polynuclear Gallium(III) Aqua Complexes
;
_journal_issue 12
_journal_name_full 'Inorganic Chemistry'
_journal_page_first 4133
_journal_page_last 4135
_journal_paper_doi 10.1021/ic0502271
_journal_volume 44
_journal_year 2005
_chemical_formula_sum 'C36 H74 Ga N27 O40'
_chemical_formula_weight 1594.940
_space_group_IT_number 14
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_cell_angle_alpha 90.000
_cell_angle_beta 93.278(1)
_cell_angle_gamma 90.000
_cell_formula_units_Z 4
_cell_length_a 12.8081(4)
_cell_length_b 22.7793(8)
_cell_length_c 21.5383(6)
_cell_volume 6273.7(3)
_cod_data_source_file ic0502271si20050213_054819.cif
_cod_data_source_block ga1
_cod_original_sg_symbol_Hall -P_2ybc
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_database_code 1101145
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, 0.500+y, 0.500-z'
3 '-x, -y, -z'
4 'x, 0.500-y, 0.500+z'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ga1 0.01386(16) 0.01928(17) 0.01658(17) 0.00018(11) -0.00006(11) -0.00024(11
O1 0.0137(9) 0.0272(10) 0.0205(9) 0.0004(8) -0.0018(7) -0.0032(8)
O2 0.0162(9) 0.0236(10) 0.0172(9) 0.0006(8) -0.0007(7) 0.0006(8)
O3 0.024(1) 0.0231(10) 0.0180(9) -0.0020(8) 0.0025(8) -0.0032(8)
O4 0.0164(9) 0.022(1) 0.029(1) 0.0006(8) -0.0012(8) 0.0040(8)
O5 0.0277(11) 0.0261(10) 0.0177(10) 0.0021(9) 0.0041(8) -0.0027(8)
O6 0.0146(9) 0.0195(10) 0.028(1) 0.0013(7) -0.0007(8) 0.0003(8)
O11 0.0141(9) 0.0287(11) 0.0305(11) 0.0021(8) 0.0044(8) 0.0031(9)
O12 0.0141(9) 0.0348(11) 0.0215(10) -0.0029(8) -0.0008(7) 0.0014(8)
O21 0.0172(9) 0.0288(11) 0.0267(10) 0.0054(8) -0.0004(8) 0.0037(8)
O22 0.0159(10) 0.0344(11) 0.0266(10) -0.0060(8) 0.0034(8) 0.0008(9)
O31 0.0166(9) 0.0245(10) 0.0203(9) 0.0013(8) -0.0031(8) -0.0005(8)
O32 0.0144(9) 0.0296(11) 0.0308(11) -0.0008(8) 0.0052(8) -0.0001(9)
O41 0.0147(9) 0.0305(11) 0.0235(10) -0.0035(8) -0.0020(7) 0.0012(8)
O42 0.0171(10) 0.0319(11) 0.0292(11) 0.0059(8) 0.0033(8) 0.0047(9)
O51 0.0171(9) 0.0225(10) 0.0244(10) -0.0025(8) 0.0031(7) -0.0011(8)
O52 0.0157(10) 0.0343(11) 0.0314(11) 0.0078(8) -0.0015(8) 0.0039(9)
O61 0.0166(10) 0.0331(11) 0.0257(10) 0.0011(8) 0.0042(8) -0.0011(9)
O62 0.0150(9) 0.0317(11) 0.0191(9) 0.0015(8) -0.0040(7) -0.0006(8)
N11 0.0145(11) 0.0218(12) 0.0224(12) 0.0016(9) 0.0022(9) 0.0006(9)
N12 0.0139(11) 0.0250(12) 0.0166(11) -0.0011(9) -0.0001(8) -0.0001(9)
N13 0.0121(10) 0.0242(12) 0.0197(11) -0.0024(9) 0.0018(8) -0.0001(9)
N14 0.0161(11) 0.0235(12) 0.0173(11) -0.0010(9) -0.0004(8) 0.0003(9)
N21 0.0126(10) 0.0237(12) 0.0205(11) 0.0023(9) 0.0003(9) -0.0001(9)
N22 0.0142(10) 0.0224(12) 0.0172(11) 0.0004(9) 0.0012(8) 0.0011(9)
N23 0.0158(11) 0.0186(11) 0.0199(11) 0.0020(9) 0.0015(9) 0.0012(9)
N24 0.0143(10) 0.0217(12) 0.0183(11) -0.0021(9) 0.0022(8) -0.0020(9)
N31 0.0142(11) 0.0189(11) 0.0212(11) 0.0008(9) -0.0022(9) -0.0021(9)
N32 0.0123(10) 0.0214(12) 0.0206(11) -0.0001(9) 0.0004(8) 0.0018(9)
N33 0.0170(11) 0.0163(11) 0.0188(11) 0.0014(9) -0.0024(9) 0.0010(9)
N34 0.0179(11) 0.0179(11) 0.0218(11) 0.0008(9) 0.0019(9) 0.0001(9)
N41 0.0171(11) 0.0208(12) 0.0167(11) -0.0021(9) -0.0001(8) 0.0029(9)
N42 0.0137(10) 0.0214(12) 0.0187(11) 0.0012(9) 0.0001(8) 0.0021(9)
N43 0.0127(10) 0.0224(12) 0.015(1) -0.0013(9) -0.0001(8) 0.0010(9)
N44 0.0135(11) 0.0230(12) 0.0207(11) -0.0003(9) 0.0039(9) 0.0033(10)
N51 0.0143(10) 0.0200(11) 0.0165(11) -0.0011(9) 0.0027(8) -0.0005(9)
N52 0.0145(11) 0.0252(12) 0.0181(11) 0.0014(9) -0.0001(9) 0.0013(9)
N53 0.0131(10) 0.0225(12) 0.0158(11) 0.0006(9) 0.0008(8) -0.0012(9)
N54 0.0143(11) 0.0217(12) 0.0218(12) 0.0028(9) 0.0016(9) 0.0005(9)
N61 0.0156(11) 0.0237(12) 0.0186(11) 0.0020(9) 0.0019(8) -0.0014(9)
N62 0.0141(11) 0.0214(12) 0.0241(12) 0.0004(9) -0.0024(9) -0.0023(10)
N63 0.0131(11) 0.0254(12) 0.0184(11) -0.0002(9) 0.0005(9) 0.0011(9)
N64 0.0149(11) 0.0200(11) 0.0189(11) 0.0019(9) -0.0032(9) -0.0010(9)
C11 0.0183(13) 0.0188(14) 0.0225(14) -0.0060(11) 0.0017(11) -0.0006(11)
C12 0.0183(13) 0.0212(14) 0.0173(13) 0.0035(11) 0.0018(10) -0.0013(11)
C13 0.0160(13) 0.0214(14) 0.0186(13) 0.0011(11) -0.0005(10) -0.0018(11)
C14 0.0157(12) 0.0196(13) 0.0196(13) -0.0025(10) 0.0006(10) -0.0033(11)
C15 0.0159(13) 0.0280(15) 0.0196(13) -0.0044(11) -0.0011(10) 0.0014(12)
C16 0.0161(13) 0.0203(14) 0.0206(13) 0.0053(11) 0.0013(10) 0.0021(11)
C21 0.0167(13) 0.0191(13) 0.0226(14) -0.0019(11) 0.0034(11) 0.0031(11)
C22 0.0157(13) 0.0177(13) 0.0211(13) 0.0030(11) -0.0009(10) 0.0066(11)
C23 0.0156(12) 0.0167(13) 0.0178(13) 0.0013(10) -0.0003(10) 0.0035(11)
C24 0.0151(12) 0.0155(13) 0.0224(14) 0.0002(10) 0.0003(10) 0.0006(11)
C25 0.0133(12) 0.0191(14) 0.0257(14) -0.0019(10) 0.0041(10) -0.0020(11)
C26 0.0150(13) 0.0200(13) 0.0194(13) 0.000(1) -0.0024(10) 0.0004(11)
C31 0.0162(13) 0.0214(14) 0.0150(13) 0.0018(11) 0.0054(10) -0.0005(11)
C32 0.0178(14) 0.0236(14) 0.0145(13) 0.0018(11) -0.0017(10) 0.0045(11)
C33 0.0139(13) 0.0209(13) 0.0164(13) -0.001(1) -0.0007(10) 0.0015(11)
C34 0.0151(13) 0.0209(14) 0.0161(13) -0.0001(10) 0.000(1) 0.0015(11)
C35 0.0144(12) 0.0211(14) 0.0179(13) -0.0008(10) 0.0037(10) -0.0007(11)
C36 0.0175(13) 0.0221(14) 0.0166(13) -0.0015(11) -0.0036(10) 0.0004(11)
C41 0.0164(13) 0.0195(14) 0.0199(14) 0.0016(11) 0.0028(10) -0.0024(11)
C42 0.0154(13) 0.0204(13) 0.0169(13) -0.0020(11) -0.0014(10) -0.0016(11)
C43 0.0160(13) 0.0159(13) 0.0176(13) 0.0002(10) -0.0007(10) -0.001(1)
C44 0.0147(12) 0.0182(13) 0.0208(13) -0.0009(10) 0.0009(10) -0.0023(11)
C45 0.0182(13) 0.0196(13) 0.0175(13) 0.0027(11) 0.0023(10) 0.0015(11)
C46 0.0151(13) 0.0268(15) 0.0185(13) -0.0046(11) 0.0001(10) 0.0013(11)
C51 0.0165(13) 0.0153(13) 0.0167(13) 0.0032(10) 0.0008(10) 0.0048(10)
C52 0.0169(13) 0.0210(14) 0.0215(14) -0.0022(11) 0.002(1) 0.0044(11)
C53 0.0152(12) 0.0189(13) 0.0176(13) -0.0011(10) 0.0004(10) 0.0042(11)
C54 0.0164(13) 0.0165(13) 0.0199(13) -0.0005(10) 0.0024(10) 0.0019(11)
C55 0.0187(13) 0.0209(14) 0.0162(13) 0.0034(11) -0.0003(10) 0.0007(11)
C56 0.0138(13) 0.0221(14) 0.0249(14) -0.0014(11) 0.0051(10) -0.0018(11)
C61 0.0171(14) 0.0271(15) 0.0128(13) 0.0040(11) -0.0017(10) 0.0001(11)
C62 0.0154(13) 0.0266(15) 0.0149(13) 0.0005(11) 0.0064(10) -0.0003(11)
C63 0.0134(12) 0.0254(14) 0.0146(12) 0.0024(11) 0.0012(10) 0.0007(11)
C64 0.0131(12) 0.0253(14) 0.0146(13) 0.0028(10) 0.0009(10) 0.0023(11)
C65 0.0168(13) 0.0239(14) 0.0177(13) -0.0012(11) -0.0024(10) 0.0012(11)
C66 0.0128(12) 0.0222(14) 0.0182(13) 0.0023(10) 0.0033(10) -0.0014(11)
N1N 0.0261(13) 0.0263(13) 0.0293(13) -0.0015(11) 0.0016(10) -0.0037(11)
O11N 0.0447(14) 0.0478(15) 0.0536(15) 0.0165(12) -0.0147(11) -0.0281(12)
O12N 0.0239(11) 0.0444(13) 0.0391(12) 0.003(1) -0.0043(9) 0.0002(10)
O13N 0.0291(11) 0.0449(13) 0.0371(12) -0.0022(10) -0.0031(9) -0.0194(10)
N2N 0.0237(13) 0.0215(12) 0.0378(15) 0.0051(10) -0.0006(11) 0.0067(11)
O21N 0.0207(11) 0.0366(13) 0.0635(15) -0.0023(9) 0.0065(10) -0.0068(11)
O22N 0.0586(16) 0.0479(15) 0.0506(15) 0.0228(12) -0.0255(13) -0.0109(12)
O23N 0.0382(14) 0.0680(18) 0.0569(16) 0.0010(12) 0.0192(12) 0.0264(14)
N3N 0.0536(19) 0.0326(15) 0.0421(17) -0.0181(14) -0.0111(14) 0.0083(13)
O31N 0.0392(15) 0.0646(19) 0.117(2) 0.0003(14) -0.0179(16) 0.0311(18)
O32N 0.0447(13) 0.0393(13) 0.0343(12) 0.0043(10) -0.0122(10) 0.0016(10)
O33N 0.132(3) 0.069(2) 0.0364(15) -0.0563(19) -0.0005(16) -0.0014(14)
O1W 0.0247(11) 0.0779(18) 0.0239(11) 0.0042(12) 0.0042(9) -0.0003(11)
O2W 0.0253(11) 0.0340(12) 0.0233(10) -0.0021(9) 0.0040(8) 0.0010(9)
O3W 0.112(6) 0.178(7) 0.092(5) 0.009(5) 0.006(4) -0.005(5)
O4W 0.059(3) 0.109(4) 0.050(3) 0.014(3) -0.009(3) -0.019(3)
O5W 0.0266(11) 0.0378(13) 0.0474(13) -0.0037(10) 0.0092(10) -0.0116(10)
O6W 0.0265(10) 0.0247(11) 0.0325(11) -0.0020(9) -0.0047(8) 0.0063(9)
O7W 0.0266(11) 0.0272(11) 0.0354(12) -0.0014(9) 0.0017(9) -0.0047(9)
O8W 0.0202(10) 0.0252(10) 0.0247(10) 0.0006(8) 0.0035(8) 0.0008(8)
O9W 0.0259(12) 0.0489(15) 0.0818(19) -0.0022(11) 0.0101(12) 0.0024(14)
O10W 0.0188(9) 0.0242(10) 0.0246(10) 0.0012(8) -0.0015(8) 0.0002(8)
O11W 0.0264(11) 0.0440(13) 0.0314(12) 0.004(1) -0.0010(9) -0.0016(10)
O12W 0.024(1) 0.0299(11) 0.0280(11) -0.0036(9) -0.0010(8) -0.0035(9)
O13W 0.0561(16) 0.0670(18) 0.0479(15) 0.0332(14) -0.0138(12) -0.0279(13)
O14W 0.0194(10) 0.0392(12) 0.025(1) 0.0071(9) 0.0038(8) 0.0053(9)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
Ga1 Ga -0.0143(0) 0.2648(0) 0.2483(0) 1.000 4 e ? d Uani 0.01661(10)
O1 O -0.1589(1) 0.2411(1) 0.2266(1) 1.000 4 e ? d Uani 0.0206(4)
H1A H -0.1826(19) 0.2452(12) 0.1839(4) 1.000 4 e ? d Uiso 0.02500
H1B H -0.2159(18) 0.2551(19) 0.2494(11) 1.000 4 e ? d Uiso 0.098(16)
O2 O 0.1300(1) 0.2887(1) 0.2717(1) 1.000 4 e ? d Uani 0.0191(4)
H2A H 0.1606(16) 0.2780(11) 0.3116(5) 1.000 4 e ? d Uiso 0.02300
H2B H 0.1847(13) 0.2807(12) 0.2444(8) 1.000 4 e ? d Uiso 0.02300
O3 O -0.0578(1) 0.2907(1) 0.3289(1) 1.000 4 e ? d Uani 0.0217(4)
H3A H -0.077(2) 0.2621(8) 0.3586(8) 1.000 4 e ? d Uiso 0.02600
H3B H -0.0206(19) 0.3204(8) 0.3521(9) 1.000 4 e ? d Uiso 0.02600
O4 O -0.0412(1) 0.3427(1) 0.2134(1) 1.000 4 e ? d Uani 0.0226(4)
H4A H 0.0063(13) 0.3746(7) 0.2209(13) 1.000 4 e ? d Uiso 0.02700
H4B H -0.1083(8) 0.3612(9) 0.2119(12) 1.000 4 e ? d Uiso 0.02700
O5 O 0.0232(2) 0.2398(1) 0.1669(1) 1.000 4 e ? d Uani 0.0237(4)
H5A H 0.040(2) 0.2012(4) 0.1531(11) 1.000 4 e ? d Uiso 0.02800
H5B H 0.054(2) 0.2647(8) 0.1368(9) 1.000 4 e ? d Uiso 0.02800
O6 O 0.0139(1) 0.1865(1) 0.2822(1) 1.000 4 e ? d Uani 0.0207(4)
H6A H -0.0306(13) 0.1540(7) 0.2722(12) 1.000 4 e ? d Uiso 0.02500
H6B H 0.0831(7) 0.1710(9) 0.2859(12) 1.000 4 e ? d Uiso 0.02500
O11 O 0.2556(1) 0.1647(1) 0.1215(1) 1.000 4 e ? d Uani 0.0243(4)
O12 O 0.7218(1) 0.1254(1) 0.1706(1) 1.000 4 e ? d Uani 0.0236(4)
O21 O 0.2167(1) 0.1589(1) 0.2858(1) 1.000 4 e ? d Uani 0.0243(4)
O22 O 0.6770(1) 0.1322(1) 0.3302(1) 1.000 4 e ? d Uani 0.0255(4)
O31 O 0.2077(1) 0.2728(1) 0.3899(1) 1.000 4 e ? d Uani 0.0206(4)
O32 O 0.6753(1) 0.2528(1) 0.4300(1) 1.000 4 e ? d Uani 0.0248(4)
O41 O 0.2423(1) 0.4035(1) 0.3227(1) 1.000 4 e ? d Uani 0.0230(4)
O42 O 0.7181(1) 0.3764(1) 0.3736(1) 1.000 4 e ? d Uani 0.0260(4)
O51 O 0.2999(1) 0.3951(1) 0.1603(1) 1.000 4 e ? d Uani 0.0213(4)
O52 O 0.7627(1) 0.3823(1) 0.2148(1) 1.000 4 e ? d Uani 0.0272(4)
O61 O 0.2973(1) 0.2852(1) 0.0603(1) 1.000 4 e ? d Uani 0.0250(4)
O62 O 0.7678(1) 0.2547(1) 0.1067(1) 1.000 4 e ? d Uani 0.0221(4)
N11 N 0.3989(2) 0.1368(1) 0.0684(1) 1.000 4 e ? d Uani 0.0195(5)
N12 N 0.5876(2) 0.1310(1) 0.0942(1) 1.000 4 e ? d Uani 0.0185(5)
N13 N 0.3785(2) 0.0989(1) 0.1624(1) 1.000 4 e ? d Uani 0.0186(5)
N14 N 0.5647(2) 0.0766(1) 0.1779(1) 1.000 4 e ? d Uani 0.0190(5)
N21 N 0.3446(2) 0.0895(1) 0.2720(1) 1.000 4 e ? d Uani 0.0189(5)
N22 N 0.5333(2) 0.0812(1) 0.2880(1) 1.000 4 e ? d Uani 0.0179(5)
N23 N 0.3399(2) 0.1327(1) 0.3642(1) 1.000 4 e ? d Uani 0.0181(5)
N24 N 0.5268(2) 0.1183(1) 0.3830(1) 1.000 4 e ? d Uani 0.0181(5)
N31 N 0.3301(2) 0.2123(1) 0.4396(1) 1.000 4 e ? d Uani 0.0182(5)
N32 N 0.5214(2) 0.2049(1) 0.4475(1) 1.000 4 e ? d Uani 0.0181(5)
N33 N 0.3500(2) 0.3086(1) 0.4486(1) 1.000 4 e ? d Uani 0.0175(5)
N34 N 0.5385(2) 0.2987(1) 0.4744(1) 1.000 4 e ? d Uani 0.0192(5)
N41 N 0.3736(2) 0.4035(1) 0.4005(1) 1.000 4 e ? d Uani 0.0182(5)
N42 N 0.5610(2) 0.3904(1) 0.4191(1) 1.000 4 e ? d Uani 0.0180(5)
N43 N 0.4007(2) 0.4512(1) 0.3135(1) 1.000 4 e ? d Uani 0.0167(5)
N44 N 0.5907(2) 0.4398(1) 0.3334(1) 1.000 4 e ? d Uani 0.0189(5)
N51 N 0.4387(2) 0.4479(1) 0.2056(1) 1.000 4 e ? d Uani 0.0169(5)
N52 N 0.6281(2) 0.4479(1) 0.2242(1) 1.000 4 e ? d Uani 0.0193(5)
N53 N 0.4506(2) 0.4137(1) 0.1100(1) 1.000 4 e ? d Uani 0.0171(5)
N54 N 0.6375(2) 0.4004(1) 0.1349(1) 1.000 4 e ? d Uani 0.0193(5)
N61 N 0.4527(2) 0.3302(1) 0.0408(1) 1.000 4 e ? d Uani 0.0193(5)
N62 N 0.6418(2) 0.3174(1) 0.0637(1) 1.000 4 e ? d Uani 0.0200(5)
N63 N 0.4408(2) 0.2335(1) 0.0309(1) 1.000 4 e ? d Uani 0.0190(5)
N64 N 0.6302(2) 0.2224(1) 0.0422(1) 1.000 4 e ? d Uani 0.0181(5)
C11 C 0.3364(2) 0.1365(1) 0.1181(1) 1.000 4 e ? d Uani 0.0198(6)
C12 C 0.6321(2) 0.1127(1) 0.1501(1) 1.000 4 e ? d Uani 0.0189(6)
C13 C 0.4899(2) 0.1001(1) 0.0788(1) 1.000 4 e ? d Uani 0.0187(5)
H13 H 0.4972 0.0718 0.0438 1.000 4 e ? calc Uiso 0.02200
C14 C 0.4688(2) 0.0678(1) 0.1403(1) 1.000 4 e ? d Uani 0.0183(5)
H14 H 0.4536 0.0252 0.1332 1.000 4 e ? calc Uiso 0.02200
C15 C 0.3135(2) 0.0736(1) 0.2089(1) 1.000 4 e ? d Uani 0.0213(6)
H15A H 0.2403 0.0864 0.1999 1.000 4 e ? calc Uiso 0.02600
H15B H 0.3153 0.0303 0.2052 1.000 4 e ? calc Uiso 0.02600
C16 C 0.5853(2) 0.0515(1) 0.2396(1) 1.000 4 e ? d Uani 0.0190(6)
H16A H 0.5630 0.0098 0.2387 1.000 4 e ? calc Uiso 0.02300
H16B H 0.6616 0.0523 0.2499 1.000 4 e ? calc Uiso 0.02300
C21 C 0.2922(2) 0.1301(1) 0.3052(1) 1.000 4 e ? d Uani 0.0194(6)
C22 C 0.5879(2) 0.1127(1) 0.3335(1) 1.000 4 e ? d Uani 0.0182(5)
C23 C 0.4314(2) 0.0629(1) 0.3073(1) 1.000 4 e ? d Uani 0.0168(5)
H23 H 0.4249 0.0192 0.3089 1.000 4 e ? calc Uiso 0.02000
C24 C 0.4255(2) 0.0911(1) 0.3727(1) 1.000 4 e ? d Uani 0.0177(5)
H24 H 0.4121 0.0612 0.4053 1.000 4 e ? calc Uiso 0.02100
C25 C 0.2876(2) 0.1570(1) 0.4160(1) 1.000 4 e ? d Uani 0.0193(6)
H25A H 0.2910 0.1280 0.4503 1.000 4 e ? calc Uiso 0.02300
H25B H 0.2129 0.1629 0.4030 1.000 4 e ? calc Uiso 0.02300
C26 C 0.5614(2) 0.1454(1) 0.4408(1) 1.000 4 e ? d Uani 0.0183(5)
H26A H 0.6388 0.1466 0.4437 1.000 4 e ? calc Uiso 0.02200
H26B H 0.5385 0.1211 0.4756 1.000 4 e ? calc Uiso 0.02200
C31 C 0.2887(2) 0.2654(1) 0.4217(1) 1.000 4 e ? d Uani 0.0174(5)
C32 C 0.5867(2) 0.2518(1) 0.4484(1) 1.000 4 e ? d Uani 0.0187(6)
C33 C 0.4258(2) 0.2180(1) 0.4787(1) 1.000 4 e ? d Uani 0.0171(5)
H33 H 0.4221 0.1954 0.5183 1.000 4 e ? calc Uiso 0.02100
C34 C 0.4335(2) 0.2849(1) 0.4907(1) 1.000 4 e ? d Uani 0.0174(5)
H34 H 0.4224 0.2947 0.5351 1.000 4 e ? calc Uiso 0.02100
C35 C 0.3203(2) 0.3697(1) 0.4452(1) 1.000 4 e ? d Uani 0.0177(5)
H35A H 0.2441 0.3722 0.4348 1.000 4 e ? calc Uiso 0.02100
H35B H 0.3339 0.3877 0.4867 1.000 4 e ? calc Uiso 0.02100
C36 C 0.5850(2) 0.3566(1) 0.4749(1) 1.000 4 e ? d Uani 0.0189(6)
H36A H 0.6619 0.3524 0.4809 1.000 4 e ? calc Uiso 0.02300
H36B H 0.5606 0.3786 0.5110 1.000 4 e ? calc Uiso 0.02300
C41 C 0.3307(2) 0.4177(1) 0.3433(1) 1.000 4 e ? d Uani 0.0185(6)
C42 C 0.6312(2) 0.3996(1) 0.3752(1) 1.000 4 e ? d Uani 0.0176(5)
C43 C 0.4741(2) 0.4309(1) 0.4135(1) 1.000 4 e ? d Uani 0.0166(5)
H43 H 0.4733 0.4578 0.4502 1.000 4 e ? calc Uiso 0.02000
C44 C 0.4929(2) 0.4647(1) 0.3532(1) 1.000 4 e ? d Uani 0.0179(5)
H44 H 0.4995 0.5079 0.3610 1.000 4 e ? calc Uiso 0.02200
C45 C 0.3809(2) 0.4763(1) 0.2530(1) 1.000 4 e ? d Uani 0.0184(5)
H45A H 0.3997 0.5184 0.2546 1.000 4 e ? calc Uiso 0.02200
H45B H 0.3052 0.4734 0.2413 1.000 4 e ? calc Uiso 0.02200
C46 C 0.6534(2) 0.4669(1) 0.2873(1) 1.000 4 e ? d Uani 0.0202(6)
H46A H 0.6444 0.5100 0.2894 1.000 4 e ? calc Uiso 0.02400
H46B H 0.7280 0.4581 0.2979 1.000 4 e ? calc Uiso 0.02400
C51 C 0.3875(2) 0.4161(1) 0.1588(1) 1.000 4 e ? d Uani 0.0161(5)
C52 C 0.6837(2) 0.4074(1) 0.1933(1) 1.000 4 e ? d Uani 0.0198(6)
C53 C 0.5389(2) 0.4702(1) 0.1874(1) 1.000 4 e ? d Uani 0.0173(5)
H53 H 0.5395 0.5141 0.1848 1.000 4 e ? calc Uiso 0.02100
C54 C 0.5513(2) 0.4412(1) 0.1229(1) 1.000 4 e ? d Uani 0.0175(5)
H54 H 0.5671 0.4708 0.0905 1.000 4 e ? calc Uiso 0.02100
C55 C 0.4182(2) 0.3898(1) 0.0502(1) 1.000 4 e ? d Uani 0.0187(5)
H55A H 0.4457 0.4151 0.0175 1.000 4 e ? calc Uiso 0.02200
H55B H 0.3409 0.3910 0.0453 1.000 4 e ? calc Uiso 0.02200
C56 C 0.6898(2) 0.3720(1) 0.0849(1) 1.000 4 e ? d Uani 0.0201(6)
H56A H 0.6907 0.3993 0.0492 1.000 4 e ? calc Uiso 0.02400
H56B H 0.7632 0.3640 0.0992 1.000 4 e ? calc Uiso 0.02400
C61 C 0.3875(2) 0.2834(1) 0.0457(1) 1.000 4 e ? d Uani 0.0191(6)
C62 C 0.6865(2) 0.2637(1) 0.0752(1) 1.000 4 e ? d Uani 0.0188(6)
C63 C 0.5529(2) 0.3140(1) 0.0183(1) 1.000 4 e ? d Uani 0.0178(5)
H63 H 0.5672 0.3356 -0.0208 1.000 4 e ? calc Uiso 0.02100
C64 C 0.5412(2) 0.2469(1) 0.0066(1) 1.000 4 e ? d Uani 0.0176(5)
H64 H 0.5427 0.2371 -0.0386 1.000 4 e ? calc Uiso 0.02100
C65 C 0.3850(2) 0.1791(1) 0.0187(1) 1.000 4 e ? d Uani 0.0196(6)
H65A H 0.3096 0.1878 0.0117 1.000 4 e ? calc Uiso 0.02400
H65B H 0.4093 0.1616 -0.0200 1.000 4 e ? calc Uiso 0.02400
C66 C 0.6484(2) 0.1601(1) 0.0485(1) 1.000 4 e ? d Uani 0.0177(5)
H66A H 0.7236 0.1537 0.0599 1.000 4 e ? calc Uiso 0.02100
H66B H 0.6328 0.1413 0.0076 1.000 4 e ? calc Uiso 0.02100
N1N N -0.0373(2) 0.4420(1) 0.0856(1) 1.000 4 e ? d Uani 0.0272(5)
O11N O -0.0780(2) 0.4796(1) 0.1182(1) 1.000 4 e ? d Uani 0.0494(6)
O12N O 0.0576(2) 0.4289(1) 0.0958(1) 1.000 4 e ? d Uani 0.0360(5)
O13N O -0.0903(2) 0.4170(1) 0.0431(1) 1.000 4 e ? d Uani 0.0372(5)
N2N N 0.3568(2) 0.5420(1) 0.0831(1) 1.000 4 e ? d Uani 0.0278(5)
O21N O 0.2709(2) 0.5183(1) 0.0724(1) 1.000 4 e ? d Uani 0.0401(5)
O22N O 0.3818(2) 0.5629(1) 0.1351(1) 1.000 4 e ? d Uani 0.0535(7)
O23N O 0.4206(2) 0.5451(1) 0.0417(1) 1.000 4 e ? d Uani 0.0537(7)
N3N N 0.2406(2) 0.0108(1) 0.0278(1) 1.000 4 e ? d Uani 0.0433(7)
O31N O 0.3300(2) -0.0059(1) 0.0186(2) 1.000 4 e ? d Uani 0.0743(9)
O32N O 0.1711(2) 0.0097(1) -0.0145(1) 1.000 4 e ? d Uani 0.0400(5)
O33N O 0.2181(3) 0.0293(1) 0.0798(1) 1.000 4 e ? d Uani 0.0793(10)
O1W O 0.6861(2) 0.2650(1) 0.2959(1) 1.000 4 e ? d Uani 0.0421(6)
H1C H 0.689(3) 0.2311(7) 0.3222(10) 1.000 4 e ? d Uiso 0.05100
H1D H 0.701(3) 0.2966(7) 0.3243(10) 1.000 4 e ? d Uiso 0.05100
O2W O 0.2839(2) 0.2733(1) 0.1982(1) 1.000 4 e ? d Uani 0.0274(4)
H2C H 0.272(2) 0.2415(7) 0.1698(9) 1.000 4 e ? d Uiso 0.03300
H2D H 0.283(2) 0.3072(6) 0.1723(9) 1.000 4 e ? d Uiso 0.03300
O3W O 0.5239(8) 0.2496(5) 0.1880(4) 0.500 4 e ? d Uani 0.127(3)
H3C H 0.513(10) 0.2897(14) 0.200(5) 0.500 4 e ? d Uiso 0.15300
H3D H 0.491(9) 0.228(4) 0.220(4) 0.500 4 e ? d Uiso 0.15300
O4W O 0.4445(5) 0.2891(3) 0.3059(3) 0.500 4 e ? d Uani 0.0733(17)
H4C H 0.480(6) 0.312(3) 0.276(3) 0.500 4 e ? d Uiso 0.08800
H4D H 0.453(7) 0.2494(10) 0.293(4) 0.500 4 e ? d Uiso 0.08800
O5W O 0.0584(2) 0.1279(1) 0.1478(1) 1.000 4 e ? d Uani 0.0370(5)
H5C H 0.0012(13) 0.1118(13) 0.1224(11) 1.000 4 e ? d Uiso 0.04400
H5D H 0.1180(12) 0.1151(13) 0.1263(11) 1.000 4 e ? d Uiso 0.04400
O6W O 0.1021(2) 0.4227(1) 0.2248(1) 1.000 4 e ? d Uani 0.0281(5)
H6C H 0.1331(17) 0.4251(13) 0.1856(5) 1.000 4 e ? d Uiso 0.03400
H6D H 0.1603(12) 0.4137(13) 0.2532(8) 1.000 4 e ? d Uiso 0.03400
O7W O 0.0482(2) 0.3767(1) 0.3874(1) 1.000 4 e ? d Uani 0.0297(5)
H7A H 0.0063(16) 0.4114(7) 0.3868(13) 1.000 4 e ? d Uiso 0.03600
H7B H 0.1073(13) 0.3873(11) 0.3646(11) 1.000 4 e ? d Uiso 0.03600
O8W O -0.1287(1) 0.2150(1) 0.4046(1) 1.000 4 e ? d Uani 0.0233(4)
H8A H -0.1985(8) 0.2203(10) 0.4168(12) 1.000 4 e ? d Uiso 0.02800
H8B H -0.1221(18) 0.1735(3) 0.3994(12) 1.000 4 e ? d Uiso 0.02800
O9W O -0.1120(2) 0.4544(1) 0.4029(1) 1.000 4 e ? d Uani 0.0520(7)
H9A H -0.1677(17) 0.4301(13) 0.3863(14) 1.000 4 e ? d Uiso 0.06200
H9B H -0.142(2) 0.4742(13) 0.4369(11) 1.000 4 e ? d Uiso 0.06200
O10W O -0.1255(1) 0.1047(1) 0.2661(1) 1.000 4 e ? d Uani 0.0226(4)
H10A H -0.1406(17) 0.1015(12) 0.3089(4) 1.000 4 e ? d Uiso 0.02700
H10B H -0.1893(11) 0.1184(12) 0.2460(9) 1.000 4 e ? d Uiso 0.02700
O11W O -0.1241(2) 0.0821(1) 0.0950(1) 1.000 4 e ? d Uani 0.0340(5)
H11A H -0.1751(15) 0.0933(12) 0.1238(10) 1.000 4 e ? d Uiso 0.04100
H11B H -0.1584(18) 0.0503(9) 0.0727(11) 1.000 4 e ? d Uiso 0.04100
O12W O 0.6097(2) 0.5964(1) 0.1071(1) 1.000 4 e ? d Uani 0.0274(4)
H12A H 0.6539(14) 0.5711(10) 0.0849(11) 1.000 4 e ? d Uiso 0.03300
H12B H 0.5406(7) 0.5823(11) 0.0968(12) 1.000 4 e ? d Uiso 0.03300
O13W O 0.2523(2) 0.4712(1) -0.0523(1) 1.000 4 e ? d Uani 0.0576(7)
H13A H 0.259(2) 0.4868(14) -0.0111(6) 1.000 4 e ? d Uiso 0.06900
H13B H 0.1936(19) 0.4918(14) -0.0712(12) 1.000 4 e ? d Uiso 0.06900
O14W O 0.0952(1) 0.3096(1) 0.0852(1) 1.000 4 e ? d Uani 0.0278(5)
H14D H 0.0902(19) 0.3515(3) 0.0870(13) 1.000 4 e ? d Uiso 0.03300
H14C H 0.1652(9) 0.3033(10) 0.0733(12) 1.000 4 e ? d Uiso 0.03300
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ga1 O5 . . 1.9302(18) no
Ga1 O3 . . 1.9449(17) no
Ga1 O4 . . 1.9509(18) no
Ga1 O6 . . 1.9522(18) no
Ga1 O1 . . 1.9598(17) no
Ga1 O2 . . 1.9635(17) no
O1 H1A . . 0.956(5) no
O1 H1B . . 0.957(5) no
O2 H2A . . 0.956(5) no
O2 H2B . . 0.958(5) no
O3 H3A . . 0.952(5) no
O3 H3B . . 0.954(5) no
O4 H4A . . 0.956(5) no
O4 H4B . . 0.956(5) no
O5 H5A . . 0.957(5) no
O5 H5B . . 0.960(5) no
O6 H6A . . 0.953(5) no
O6 H6B . . 0.953(5) no
O11 C11 . . 1.224(3) no
O12 C12 . . 1.241(3) no
O21 C21 . . 1.222(3) no
O22 C22 . . 1.230(3) no
O31 C31 . . 1.223(3) no
O32 C32 . . 1.224(3) no
O41 C41 . . 1.236(3) no
O42 C42 . . 1.234(3) no
O51 C51 . . 1.222(3) no
O52 C52 . . 1.229(3) no
O61 C61 . . 1.216(3) no
O62 C62 . . 1.227(3) no
N11 C11 . . 1.373(3) no
N11 C13 . . 1.442(3) no
N11 C65 . . 1.443(3) no
N12 C12 . . 1.366(3) no
N12 C66 . . 1.451(3) no
N12 C13 . . 1.457(3) no
N13 C11 . . 1.371(3) no
N13 C15 . . 1.458(3) no
N13 C14 . . 1.458(3) no
N14 C12 . . 1.357(3) no
N14 C14 . . 1.446(3) no
N14 C16 . . 1.457(3) no
N21 C21 . . 1.368(3) no
N21 C15 . . 1.440(3) no
N21 C23 . . 1.443(3) no
N22 C22 . . 1.373(3) no
N22 C16 . . 1.438(3) no
N22 C23 . . 1.453(3) no
N23 C21 . . 1.380(3) no
N23 C25 . . 1.444(3) no
N23 C24 . . 1.453(3) no
N24 C22 . . 1.364(3) no
N24 C26 . . 1.437(3) no
N24 C24 . . 1.443(3) no
N31 C31 . . 1.366(3) no
N31 C33 . . 1.452(3) no
N31 C25 . . 1.453(3) no
N32 C32 . . 1.355(3) no
N32 C33 . . 1.460(3) no
N32 C26 . . 1.458(3) no
N33 C31 . . 1.367(3) no
N33 C35 . . 1.445(3) no
N33 C34 . . 1.465(3) no
N34 C32 . . 1.370(3) no
N34 C34 . . 1.444(3) no
N34 C36 . . 1.446(3) no
N41 C41 . . 1.359(3) no
N41 C35 . . 1.435(3) no
N41 C43 . . 1.443(3) no
N42 C42 . . 1.358(3) no
N42 C43 . . 1.446(3) no
N42 C36 . . 1.447(3) no
N43 C41 . . 1.365(3) no
N43 C45 . . 1.431(3) no
N43 C44 . . 1.451(3) no
N44 C42 . . 1.367(3) no
N44 C46 . . 1.450(3) no
N44 C44 . . 1.460(3) no
N51 C51 . . 1.376(3) no
N51 C45 . . 1.447(3) no
N51 C53 . . 1.455(3) no
N52 C52 . . 1.364(3) no
N52 C53 . . 1.445(3) no
N52 C46 . . 1.444(3) no
N53 C51 . . 1.364(3) no
N53 C55 . . 1.436(3) no
N53 C54 . . 1.446(3) no
N54 C52 . . 1.368(3) no
N54 C56 . . 1.453(3) no
N54 C54 . . 1.455(3) no
N61 C61 . . 1.362(3) no
N61 C55 . . 1.446(3) no
N61 C63 . . 1.445(3) no
N62 C62 . . 1.367(3) no
N62 C56 . . 1.448(3) no
N62 C63 . . 1.459(3) no
N63 C61 . . 1.372(3) no
N63 C65 . . 1.447(3) no
N63 C64 . . 1.448(3) no
N64 C62 . . 1.361(3) no
N64 C66 . . 1.442(3) no
N64 C64 . . 1.449(3) no
C13 C14 . . 1.553(3) no
C13 H13 . . 1.0000 no
C14 H14 . . 1.0000 no
C15 H15A . . 0.9900 no
C15 H15B . . 0.9900 no
C16 H16A . . 0.9900 no
C16 H16B . . 0.9900 no
C23 C24 . . 1.554(3) no
C23 H23 . . 1.0000 no
C24 H24 . . 1.0000 no
C25 H25A . . 0.9900 no
C25 H25B . . 0.9900 no
C26 H26A . . 0.9900 no
C26 H26B . . 0.9900 no
C33 C34 . . 1.549(4) no
C33 H33 . . 1.0000 no
C34 H34 . . 1.0000 no
C35 H35A . . 0.9900 no
C35 H35B . . 0.9900 no
C36 H36A . . 0.9900 no
C36 H36B . . 0.9900 no
C43 C44 . . 1.542(3) no
C43 H43 . . 1.0000 no
C44 H44 . . 1.0000 no
C45 H45A . . 0.9900 no
C45 H45B . . 0.9900 no
C46 H46A . . 0.9900 no
C46 H46B . . 0.9900 no
C53 C54 . . 1.554(3) no
C53 H53 . . 1.0000 no
C54 H54 . . 1.0000 no
C55 H55A . . 0.9900 no
C55 H55B . . 0.9900 no
C56 H56A . . 0.9900 no
C56 H56B . . 0.9900 no
C63 C64 . . 1.557(4) no
C63 H63 . . 1.0000 no
C64 H64 . . 1.0000 no
C65 H65A . . 0.9900 no
C65 H65B . . 0.9900 no
C66 H66A . . 0.9900 no
C66 H66B . . 0.9900 no
N1N O11N . . 1.241(3) no
N1N O13N . . 1.245(3) no
N1N O12N . . 1.259(3) no
N2N O21N . . 1.235(3) no
N2N O22N . . 1.241(3) no
N2N O23N . . 1.247(3) no
N3N O31N . . 1.233(4) no
N3N O32N . . 1.238(3) no
N3N O33N . . 1.245(4) no
O1W H1C . . 0.957(5) no
O1W H1D . . 0.957(5) no
O2W H2C . . 0.956(5) no
O2W H2D . . 0.954(5) no
O3W H3C . . 0.962(5) no
O3W H3D . . 0.962(5) no
O4W H4C . . 0.956(5) no
O4W H4D . . 0.957(5) no
O5W H5C . . 0.962(5) no
O5W H5D . . 0.961(5) no
O6W H6C . . 0.955(5) no
O6W H6D . . 0.958(5) no
O7W H7A . . 0.955(5) no
O7W H7B . . 0.956(5) no
O8W H8A . . 0.954(5) no
O8W H8B . . 0.956(5) no
O9W H9A . . 0.957(5) no
O9W H9B . . 0.959(5) no
O10W H10A . . 0.956(5) no
O10W H10B . . 0.955(5) no
O11W H11A . . 0.961(5) no
O11W H11B . . 0.961(5) no
O12W H12A . . 0.955(5) no
O12W H12B . . 0.956(5) no
O13W H13A . . 0.956(5) no
O13W H13B . . 0.957(5) no
O14W H14D . . 0.956(5) no
O14W H14C . . 0.958(5) no
|
1101146.cif | #------------------------------------------------------------------------------
#$Date: 2018-08-07 14:21:47 +0300 (Tue, 07 Aug 2018) $
#$Revision: 209435 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/11/1101146.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101146
loop_
_publ_author_name
'Gerasko, Olga A.'
'Mainicheva, Ekaterina A.'
'Naumov, Dmitry Yu.'
'Kuratieva, Natalia V.'
'Sokolov, Maxim N.'
'Fedin, Vladimir P.'
_publ_section_title
;
Synthesis and Crystal Structure of Unprecedented Oxo/Hydroxo-Bridged
Polynuclear Gallium(III) Aqua Complexes
;
_journal_issue 12
_journal_name_full 'Inorganic Chemistry'
_journal_page_first 4133
_journal_page_last 4135
_journal_paper_doi 10.1021/ic0502271
_journal_volume 44
_journal_year 2005
_chemical_formula_sum 'Ga13 H96 N15 O105'
_chemical_formula_weight 2893.280
_space_group_IT_number 148
_symmetry_space_group_name_Hall '-R 3'
_symmetry_space_group_name_H-M 'R -3 :H'
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_cell_formula_units_Z 3
_cell_length_a 19.9915(2)
_cell_length_b 19.9915(2)
_cell_length_c 18.5028(4)
_cell_volume 6404.1(2)
_cod_data_source_file ic0502271si20050213_054819.cif
_cod_data_source_block ga13
_cod_original_sg_symbol_Hall -R_3
_cod_original_sg_symbol_H-M 'R -3'
_cod_original_formula_sum 'H96 Ga13 N15 O105'
_cod_database_code 1101146
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-x, -y, -z'
5 'y, -x+y, -z'
6 'x-y, x, -z'
7 '2/3+x, 1/3+y, 1/3+z'
8 '2/3-y, 1/3+x-y, 1/3+z'
9 '2/3-x+y, 1/3-x, 1/3+z'
10 '2/3-x, 1/3-y, 1/3-z'
11 '2/3+y, 1/3-x+y, 1/3-z'
12 '2/3+x-y, 1/3+x, 1/3-z'
13 '1/3+x, 2/3+y, 2/3+z'
14 '1/3-y, 2/3+x-y, 2/3+z'
15 '1/3-x+y, 2/3-x, 2/3+z'
16 '1/3-x, 2/3-y, 2/3-z'
17 '1/3+y, 2/3-x+y, 2/3-z'
18 '1/3+x-y, 2/3+x, 2/3-z'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ga1 0.01019(16) 0.01019(16) 0.0122(2) 0.00510(8) 0.00000 0.00000
Ga2 0.01009(12) 0.01059(12) 0.01222(12) 0.00496(9) -0.00037(8) -0.00032(8)
Ga3 0.01218(12) 0.01298(12) 0.01636(13) 0.00610(9) -0.00018(8) -0.00227(8)
O1W 0.033(2) 0.0125(18) 0.077(4) 0.0047(17) -0.020(2) 0.005(2)
O2W 0.066(4) 0.056(3) 0.065(4) 0.032(3) 0.005(3) -0.007(3)
O3W 0.041(2) 0.0117(17) 0.020(2) 0.0070(17) -0.0081(17) 0.0010(16)
O4W 0.044(5) 0.075(6) 0.046(5) 0.029(5) 0.010(4) 0.026(5)
O5W 0.111(9) 0.126(9) 0.093(9) 0.036(7) -0.019(7) 0.032(7)
O11 0.0162(8) 0.0203(9) 0.0295(10) 0.0061(7) -0.0005(7) -0.0028(7)
O11N 0.0275(11) 0.098(2) 0.0245(10) 0.0382(14) -0.0033(9) -0.0179(12)
O12 0.0118(7) 0.0139(7) 0.0131(7) 0.0066(6) 0.0011(5) 0.0031(5)
O12N 0.0265(11) 0.0558(15) 0.0432(13) 0.0259(11) -0.0107(9) -0.0337(12)
O13 0.0128(7) 0.0118(7) 0.0110(7) 0.0061(6) -0.0008(5) -0.0012(5)
O13N 0.0205(9) 0.0365(11) 0.0299(10) 0.0116(9) -0.0015(8) -0.0162(9)
O21 0.0220(9) 0.0213(9) 0.0170(8) 0.0091(7) -0.0004(7) 0.0001(7)
O21N 0.0553(16) 0.0419(14) 0.0313(11) 0.0308(13) -0.0063(11) -0.0132(10)
O22 0.0130(7) 0.0147(7) 0.0173(7) 0.0068(6) -0.0007(6) -0.0038(6)
O22N 0.0540(15) 0.0413(13) 0.0277(11) 0.0294(13) 0.0012(10) -0.007(1)
O23N 0.0440(17) 0.120(3) 0.062(2) 0.050(2) -0.0011(15) -0.004(2)
O31 0.0223(9) 0.0208(9) 0.0212(8) 0.0119(7) 0.0034(7) 0.0023(7)
O31N 0.084(5) 0.104(6) 0.030(3) 0.047(5) 0.013(3) 0.009(4)
O32 0.0135(7) 0.0138(7) 0.0170(7) 0.0057(6) -0.0023(6) 0.0030(6)
O32N 0.084(5) 0.062(4) 0.084(5) 0.021(4) 0.009(4) -0.005(4)
O33N 0.095(5) 0.046(3) 0.045(3) 0.023(3) -0.011(3) 0.009(3)
O41 0.0209(9) 0.0191(8) 0.0230(8) 0.0122(7) 0.0008(7) -0.0042(7)
N1 0.0205(10) 0.0284(11) 0.0165(9) 0.0140(9) 0.0016(7) -0.0011(8)
N2 0.0346(14) 0.0340(14) 0.0296(12) 0.0170(12) 0.0058(10) 0.0012(10)
N3 0.070(5) 0.059(4) 0.054(4) 0.029(4) -0.003(4) 0.001(3)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
Ga1 Ga 0.0000 0.0000 0.0000 1.000 3 a ? d Uani 0.01085(12)
Ga2 Ga -0.020 0.1442(0) 0.0038(0) 1.000 18 f ? d Uani 0.01106(8)
Ga3 Ga 0.1243(0) 0.3048(0) 0.0941(0) 1.000 18 f ? d Uani 0.01393(8)
O1W O 0.2722(3) 0.5354(2) 0.1121(3) 0.500 18 f ? d Uani 0.0438(13)
O2W O 0.2564(4) 0.5019(4) 0.2157(4) 0.500 18 f ? d Uani 0.0621(17)
O3W O 0.0279(4) 0.1206(2) 0.2015(3) 0.500 18 f ? d Uani 0.0270(11)
O4W O -0.0887(7) -0.0261(9) 0.3471(7) 0.250 18 f ? d Uani 0.055(3)
O5W O 0.0075(13) 0.1118(14) 0.3572(12) 0.250 18 f ? d Uani 0.120(7)
O11 O 0.2313(1) 0.3904(1) 0.1166(1) 1.000 18 f ? d Uani 0.0234(4)
O11N O -0.1379(1) 0.0810(2) 0.1936(1) 1.000 18 f ? d Uani 0.0471(8)
O12 O 0.0743(1) 0.1895(1) -0.0499(1) 1.000 18 f ? d Uani 0.0129(3)
H12 H 0.0847 0.2197 -0.0925 1.000 18 f ? calc Uiso 0.01500
O12N O -0.2186(1) 0.1038(2) 0.2493(1) 1.000 18 f ? d Uani 0.0395(6)
O13 O 0.0381(1) 0.0966(1) 0.0538(1) 1.000 18 f ? d Uani 0.0119(3)
H13 H 0.0392 0.0953 0.1078 1.000 18 f ? calc Uiso 0.01400
O13N O -0.2552(1) 0.0304(1) 0.1553(1) 1.000 18 f ? d Uani 0.0302(5)
O21 O 0.1199(1) 0.2706(1) 0.1957(1) 1.000 18 f ? d Uani 0.0209(4)
O21N O -0.0035(2) 0.3556(2) -0.0446(1) 1.000 18 f ? d Uani 0.0400(6)
O22 O 0.0201(1) 0.2253(1) 0.0747(1) 1.000 18 f ? d Uani 0.0151(3)
H22 H -0.0178 0.2262 0.1050 1.000 18 f ? calc Uiso 0.01800
O22N O 0.0068(2) 0.4226(2) 0.0517(1) 1.000 18 f ? d Uani 0.0386(5)
O23N O -0.0954(2) 0.3758(3) -0.0150(2) 1.000 18 f ? d Uani 0.0714(11)
O31 O 0.1318(1) 0.3600(1) 0.0027(1) 1.000 18 f ? d Uani 0.0209(4)
O31N O 0.0201(6) 0.0890(6) 0.1988(5) 0.500 18 f ? d Uani 0.072(3)
O32 O -0.0756(1) 0.1732(1) -0.0609(1) 1.000 18 f ? d Uani 0.0153(3)
H32 H -0.0442 0.2230 -0.0813 1.000 18 f ? calc Uiso 0.01800
O32N O 0.0244(5) 0.1559(5) 0.2853(5) 0.500 18 f ? d Uani 0.084(2)
O33N O -0.0574(5) 0.0309(4) 0.2967(4) 0.500 18 f ? d Uani 0.068(2)
O41 O 0.0875(1) 0.3732(1) 0.1366(1) 1.000 18 f ? d Uani 0.0200(3)
N1 N -0.2037(1) 0.0718(1) 0.1988(1) 1.000 18 f ? d Uani 0.0210(4)
N2 N -0.0324(2) 0.3842(2) -0.0034(2) 1.000 18 f ? d Uani 0.0328(6)
N3 N -0.0011(5) 0.0899(5) 0.2573(5) 0.500 18 f ? d Uani 0.063(2)
H11A H 0.238(2) 0.4351(12) 0.104(3) 1.000 18 f ? d Uiso 0.071(17)
H11B H 0.262(2) 0.380(2) 0.093(3) 1.000 18 f ? d Uiso 0.09(2)
H21A H 0.1627(12) 0.283(2) 0.2174(18) 1.000 18 f ? d Uiso 0.044(12)
H21B H 0.092(3) 0.2212(8) 0.199(3) 1.000 18 f ? d Uiso 0.17(4)
H31A H 0.0954(15) 0.362(2) -0.0199(18) 1.000 18 f ? d Uiso 0.046(12)
H31B H 0.1675(19) 0.369(3) -0.0279(18) 1.000 18 f ? d Uiso 0.078(18)
H41A H 0.071(2) 0.3962(19) 0.1094(15) 1.000 18 f ? d Uiso 0.033(10)
H41B H 0.057(2) 0.354(3) 0.1732(18) 1.000 18 f ? d Uiso 0.085(19)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ga1 O13 . . 1.9567(15) no
Ga1 O13 . 4 1.9567(15) no
Ga1 O13 . 6 1.9567(15) no
Ga1 O13 . 3 1.9567(15) no
Ga1 O13 . 2 1.9567(15) no
Ga1 O13 . 5 1.9567(15) no
Ga2 O12 . 6 1.9081(16) no
Ga2 O32 . . 1.9108(16) no
Ga2 O12 . . 1.9134(16) no
Ga2 O22 . . 1.9207(16) no
Ga2 O13 . . 2.0537(16) no
Ga2 O13 . 6 2.1430(16) no
Ga3 O32 . 5 1.9190(17) no
Ga3 O22 . . 1.9197(17) no
Ga3 O31 . . 1.9841(19) no
Ga3 O21 . . 1.9875(18) no
Ga3 O11 . . 2.0030(19) no
Ga3 O41 . . 2.0080(18) no
O3W O31N . . 0.57(1) no
O3W N3 . . 1.193(11) no
O3W O32N . . 1.719(11) no
O4W O33N . . 1.359(13) no
O4W O5W . 2 1.41(3) no
O5W O4W . 3 1.41(3) no
O5W O32N . . 1.54(2) no
O11 H11A . . 0.865(10) no
O11 H11B . . 0.857(10) no
O11N N1 . . 1.236(3) no
O12 Ga2 . 5 1.9081(16) no
O12 H12 . . 0.9500 no
O12N N1 . . 1.251(3) no
O13 Ga2 . 5 2.1430(16) no
O13 H13 . . 1.0000 no
O13N N1 . . 1.241(3) no
O21 H21A . . 0.861(10) no
O21 H21B . . 0.86(1) no
O21N N2 . . 1.254(3) no
O22 H22 . . 0.9500 no
O22N N2 . . 1.281(4) no
O23N N2 . . 1.205(4) no
O31 H31A . . 0.857(10) no
O31 H31B . . 0.857(10) no
O31N N3 . . 1.165(12) no
O32 Ga3 . 6 1.9190(17) no
O32 H32 . . 0.9500 no
O32N N3 . . 1.263(11) no
O33N N3 . . 1.365(11) no
O41 H41A . . 0.855(10) no
O41 H41B . . 0.863(10) no
|
1101147.cif | #------------------------------------------------------------------------------
#$Date: 2018-08-07 14:21:47 +0300 (Tue, 07 Aug 2018) $
#$Revision: 209435 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/11/1101147.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101147
loop_
_publ_author_name
'Gerasko, Olga A.'
'Mainicheva, Ekaterina A.'
'Naumov, Dmitry Yu.'
'Kuratieva, Natalia V.'
'Sokolov, Maxim N.'
'Fedin, Vladimir P.'
_publ_section_title
;
Synthesis and Crystal Structure of Unprecedented Oxo/Hydroxo-Bridged
Polynuclear Gallium(III) Aqua Complexes
;
_journal_issue 12
_journal_name_full 'Inorganic Chemistry'
_journal_page_first 4133
_journal_page_last 4135
_journal_paper_doi 10.1021/ic0502271
_journal_volume 44
_journal_year 2005
_chemical_formula_sum 'C123 H311 Ga32 N81 O193'
_chemical_formula_weight 8244.570
_space_group_crystal_system triclinic
_space_group_IT_number 2
_space_group_name_Hall '-P 1'
_space_group_name_H-M_alt 'P -1'
_cell_angle_alpha 109.424(1)
_cell_angle_beta 101.987(1)
_cell_angle_gamma 109.635(1)
_cell_formula_units_Z 1
_cell_length_a 18.3313(6)
_cell_length_b 21.1360(7)
_cell_length_c 23.2894(8)
_cell_volume 7478.8(4)
_cod_data_source_file ic0502271si20050213_054819.cif
_cod_data_source_block ga32
_cod_depositor_comments
;
Updating space group information.
Antanas Vaitkus,
2018-07-15
;
_cod_database_code 1101147
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ga1 0.0211(5) 0.0162(4) 0.0200(5) 0.0080(4) 0.0077(4) 0.0102(4)
Ga2 0.0208(5) 0.0174(4) 0.0207(5) 0.0082(4) 0.0087(4) 0.0115(4)
Ga3 0.0231(5) 0.0167(4) 0.0223(5) 0.0063(4) 0.0080(4) 0.0111(4)
Ga4 0.0207(5) 0.0177(4) 0.0208(5) 0.0084(4) 0.0082(4) 0.0108(4)
Ga5 0.0239(5) 0.0186(4) 0.0235(5) 0.0097(4) 0.0099(4) 0.0122(4)
Ga6 0.0247(5) 0.0177(5) 0.0239(5) 0.0086(4) 0.0091(4) 0.0118(4)
Ga7 0.0252(5) 0.0192(5) 0.0244(5) 0.0079(4) 0.0097(4) 0.0129(4)
Ga8 0.0233(5) 0.0209(5) 0.0244(5) 0.0083(4) 0.0108(4) 0.0125(4)
Ga9 0.0269(5) 0.0224(5) 0.0251(5) 0.0120(4) 0.0122(4) 0.0135(4)
Ga10 0.0302(5) 0.0205(5) 0.0247(5) 0.0134(4) 0.0118(4) 0.0131(4)
Ga11 0.0229(5) 0.0200(5) 0.0213(5) 0.0075(4) 0.0077(4) 0.0115(4)
Ga12 0.0235(5) 0.0198(5) 0.0231(5) 0.0094(4) 0.0086(4) 0.0125(4)
Ga13 0.0259(5) 0.0200(5) 0.0226(5) 0.0093(4) 0.0105(4) 0.0131(4)
Ga14 0.0230(5) 0.0189(4) 0.0193(5) 0.0084(4) 0.0089(4) 0.0109(4)
Ga15 0.0278(5) 0.0189(5) 0.0218(5) 0.0094(4) 0.0097(4) 0.0104(4)
Ga16 0.0298(6) 0.0288(5) 0.0281(5) 0.0064(4) 0.0018(4) 0.0166(5)
O101 0.030(4) 0.037(4) 0.058(5) 0.010(3) 0.005(3) 0.024(4)
O102 0.034(4) 0.040(4) 0.027(3) 0.009(3) 0.010(3) 0.019(3)
O103 0.051(4) 0.039(4) 0.037(4) 0.014(3) 0.004(3) 0.025(3)
O104 0.039(4) 0.042(4) 0.026(4) 0.005(3) -0.002(3) 0.016(3)
O105 0.037(4) 0.026(3) 0.026(3) 0.003(3) 0.005(3) -0.001(3)
O106 0.036(3) 0.026(3) 0.025(3) 0.015(3) 0.018(3) 0.020(3)
O107 0.050(4) 0.030(3) 0.031(4) 0.025(3) 0.020(3) 0.016(3)
O108 0.030(3) 0.027(3) 0.043(4) 0.003(3) 0.012(3) 0.021(3)
O109 0.037(4) 0.056(4) 0.040(4) 0.025(3) 0.024(3) 0.028(3)
O110 0.030(4) 0.046(4) 0.035(4) 0.011(3) 0.017(3) 0.016(3)
O201 0.024(3) 0.023(3) 0.018(3) 0.003(2) 0.004(2) 0.010(2)
O202 0.026(3) 0.017(3) 0.027(3) 0.010(2) 0.009(3) 0.012(2)
O203 0.029(3) 0.023(3) 0.029(3) 0.013(3) 0.014(3) 0.017(3)
O204 0.025(3) 0.023(3) 0.026(3) 0.012(3) 0.010(3) 0.012(3)
O205 0.029(3) 0.017(3) 0.021(3) 0.009(2) 0.008(3) 0.009(2)
O206 0.022(3) 0.021(3) 0.018(3) 0.009(2) 0.006(2) 0.012(2)
O207 0.025(3) 0.023(3) 0.019(3) 0.005(2) 0.004(2) 0.012(2)
O208 0.028(3) 0.022(3) 0.023(3) 0.012(3) 0.009(3) 0.014(3)
O209 0.025(3) 0.018(3) 0.024(3) 0.007(2) 0.007(3) 0.011(2)
O210 0.022(3) 0.020(3) 0.031(3) 0.011(2) 0.010(3) 0.014(3)
O211 0.027(3) 0.027(3) 0.024(3) 0.005(3) 0.004(3) 0.014(3)
O212 0.028(3) 0.033(3) 0.027(3) 0.009(3) 0.003(3) 0.018(3)
O213 0.035(3) 0.020(3) 0.030(3) 0.014(3) 0.017(3) 0.015(3)
O214 0.031(3) 0.016(3) 0.026(3) 0.006(2) 0.013(3) 0.011(2)
O215 0.034(3) 0.026(3) 0.023(3) 0.014(3) 0.007(3) 0.015(3)
O216 0.029(3) 0.022(3) 0.024(3) 0.012(3) 0.011(3) 0.014(3)
O217 0.026(3) 0.023(3) 0.021(3) 0.009(3) 0.002(3) 0.007(3)
O218 0.029(3) 0.017(3) 0.019(3) 0.008(2) 0.008(2) 0.010(2)
O219 0.033(3) 0.022(3) 0.035(3) 0.011(3) 0.014(3) 0.019(3)
O220 0.018(3) 0.020(3) 0.028(3) 0.005(2) 0.005(2) 0.012(3)
O221 0.023(3) 0.017(3) 0.024(3) 0.003(2) 0.007(3) 0.002(2)
O222 0.032(3) 0.027(3) 0.028(3) 0.016(3) 0.020(3) 0.017(3)
O223 0.027(3) 0.025(3) 0.029(3) 0.007(3) 0.011(3) 0.017(3)
O301 0.027(3) 0.014(3) 0.018(3) 0.012(2) 0.009(2) 0.007(2)
O302 0.022(3) 0.019(3) 0.019(3) 0.008(2) 0.007(2) 0.011(2)
O33H 0.027(3) 0.025(3) 0.029(3) 0.012(3) 0.014(3) 0.015(3)
O34H 0.026(3) 0.018(3) 0.018(3) 0.009(2) 0.006(2) 0.008(2)
O401 0.020(3) 0.014(3) 0.018(3) 0.004(2) 0.006(2) 0.008(2)
O402 0.017(3) 0.022(3) 0.027(3) 0.007(2) 0.010(2) 0.018(3)
O403 0.029(3) 0.024(3) 0.021(3) 0.017(3) 0.012(3) 0.012(2)
O404 0.022(3) 0.024(3) 0.020(3) 0.008(2) 0.008(2) 0.012(2)
O405 0.020(3) 0.017(3) 0.019(3) 0.008(2) 0.007(2) 0.011(2)
O406 0.027(3) 0.019(3) 0.019(3) 0.015(2) 0.008(2) 0.012(2)
O11 0.046(4) 0.039(4) 0.056(5) 0.005(4) 0.019(4) 0.006(4)
O12 0.034(4) 0.032(4) 0.044(4) 0.005(3) 0.011(3) 0.019(3)
O21 0.043(4) 0.045(4) 0.064(5) 0.012(4) 0.017(4) 0.026(4)
O22 0.042(4) 0.038(4) 0.045(4) -0.001(3) -0.004(4) 0.010(4)
O31 0.034(4) 0.025(3) 0.043(4) -0.001(3) 0.004(3) 0.016(3)
O32 0.053(5) 0.031(4) 0.044(4) 0.003(3) 0.018(4) 0.007(3)
O41 0.089(7) 0.078(6) 0.048(5) 0.030(5) 0.042(5) 0.020(5)
O42 0.045(4) 0.067(5) 0.042(4) 0.018(4) 0.029(4) 0.032(4)
O51 0.084(7) 0.121(8) 0.045(5) 0.023(6) 0.032(5) 0.043(5)
O52 0.035(4) 0.047(4) 0.031(4) 0.022(3) 0.019(3) 0.017(3)
O61 0.069(5) 0.051(4) 0.041(4) 0.023(4) 0.034(4) 0.026(4)
O62 0.060(5) 0.048(4) 0.042(4) 0.018(4) 0.034(4) 0.020(4)
O71 0.048(4) 0.035(4) 0.045(4) 0.026(3) 0.023(3) 0.027(3)
O72 0.062(5) 0.038(4) 0.066(5) 0.036(4) 0.031(4) 0.034(4)
O81 0.061(5) 0.039(4) 0.039(4) 0.024(4) 0.014(4) 0.025(3)
O82 0.052(4) 0.036(4) 0.055(5) 0.027(3) 0.015(4) 0.024(4)
O91 0.054(4) 0.033(4) 0.055(5) 0.025(3) 0.023(4) 0.022(3)
O92 0.050(4) 0.056(4) 0.059(5) 0.033(4) 0.024(4) 0.042(4)
N11 0.044(5) 0.028(4) 0.049(5) 0.006(4) 0.016(4) 0.016(4)
N12 0.058(6) 0.038(5) 0.039(5) 0.014(4) 0.014(4) 0.021(4)
N13 0.050(6) 0.031(5) 0.053(6) 0.012(4) 0.025(5) 0.018(4)
N14 0.040(5) 0.031(4) 0.044(5) 0.013(4) 0.015(4) 0.018(4)
N21 0.034(5) 0.037(5) 0.046(5) 0.012(4) 0.009(4) 0.019(4)
N22 0.048(5) 0.029(4) 0.037(5) 0.014(4) 0.009(4) 0.013(4)
N23 0.047(5) 0.028(4) 0.044(5) 0.009(4) 0.009(4) 0.015(4)
N24 0.062(6) 0.032(5) 0.036(5) 0.005(4) 0.003(4) 0.014(4)
N31 0.030(5) 0.032(4) 0.047(5) 0.008(4) 0.008(4) 0.019(4)
N32 0.035(5) 0.030(4) 0.041(5) 0.003(4) 0.001(4) 0.006(4)
N33 0.028(4) 0.031(4) 0.037(5) 0.004(3) 0.007(4) 0.018(4)
N34 0.034(5) 0.028(4) 0.041(5) 0.000(4) 0.003(4) 0.015(4)
N41 0.059(6) 0.042(5) 0.029(5) 0.009(5) 0.018(4) 0.018(4)
N42 0.043(5) 0.046(5) 0.032(5) 0.008(4) 0.022(4) 0.013(4)
N43 0.051(6) 0.074(7) 0.046(6) 0.023(5) 0.034(5) 0.033(5)
N44 0.039(5) 0.044(5) 0.040(5) 0.006(4) 0.026(4) 0.017(4)
N51 0.043(6) 0.076(7) 0.056(6) 0.017(5) 0.034(5) 0.026(6)
N52 0.038(5) 0.060(6) 0.034(5) 0.017(5) 0.016(4) 0.003(4)
N53 0.065(7) 0.075(7) 0.039(6) 0.021(6) 0.030(5) 0.024(6)
N54 0.060(6) 0.067(6) 0.039(5) 0.046(5) 0.037(5) 0.029(5)
N61 0.057(6) 0.072(6) 0.038(5) 0.035(5) 0.030(5) 0.026(5)
N62 0.060(6) 0.059(6) 0.028(5) 0.036(5) 0.025(4) 0.021(4)
N63 0.042(5) 0.039(5) 0.037(5) 0.015(4) 0.025(4) 0.023(4)
N64 0.055(6) 0.043(5) 0.043(5) 0.016(4) 0.032(5) 0.020(4)
N65 0.040(5) 0.037(5) 0.043(5) 0.019(4) 0.014(4) 0.024(4)
N71 0.043(5) 0.039(5) 0.036(5) 0.022(4) 0.014(4) 0.027(4)
N72 0.037(5) 0.040(5) 0.049(5) 0.023(4) 0.014(4) 0.029(4)
N73 0.036(5) 0.040(5) 0.030(4) 0.018(4) 0.013(4) 0.022(4)
N74 0.042(5) 0.029(4) 0.038(5) 0.020(4) 0.016(4) 0.019(4)
N81 0.040(5) 0.028(4) 0.047(5) 0.018(4) 0.022(4) 0.021(4)
N82 0.045(5) 0.042(5) 0.047(5) 0.029(4) 0.022(4) 0.031(4)
N83 0.046(5) 0.024(4) 0.045(5) 0.015(4) 0.010(4) 0.019(4)
N84 0.041(5) 0.027(4) 0.046(5) 0.020(4) 0.012(4) 0.023(4)
N86 0.042(5) 0.038(5) 0.051(5) 0.028(4) 0.021(4) 0.030(4)
N91 0.043(5) 0.025(4) 0.054(5) 0.019(4) 0.019(4) 0.025(4)
N92 0.041(5) 0.034(4) 0.046(5) 0.021(4) 0.017(4) 0.024(4)
C11 0.048(7) 0.032(6) 0.047(7) 0.010(5) 0.017(5) 0.017(5)
C12 0.030(5) 0.025(5) 0.035(5) 0.005(4) 0.004(4) 0.015(4)
C13 0.046(6) 0.028(5) 0.041(6) 0.004(5) 0.007(5) 0.022(5)
C14 0.048(6) 0.028(5) 0.049(6) 0.012(5) 0.012(5) 0.021(5)
C15 0.055(7) 0.032(6) 0.050(7) 0.011(5) 0.015(6) 0.013(5)
C16 0.037(6) 0.040(6) 0.044(6) 0.012(5) 0.010(5) 0.013(5)
C21 0.045(6) 0.033(5) 0.048(6) 0.016(5) 0.017(5) 0.026(5)
C22 0.021(5) 0.039(6) 0.048(6) 0.001(4) 0.003(5) 0.015(5)
C23 0.036(6) 0.041(6) 0.052(7) 0.014(5) 0.014(5) 0.019(5)
C24 0.038(6) 0.046(6) 0.051(7) 0.015(5) 0.017(5) 0.007(5)
C25 0.051(7) 0.035(6) 0.048(7) 0.010(5) 0.007(6) 0.010(5)
C26 0.041(7) 0.057(7) 0.051(7) -0.004(6) 0.009(6) 0.027(6)
C31 0.038(6) 0.044(6) 0.023(5) 0.003(5) 0.008(4) 0.008(5)
C32 0.045(6) 0.029(6) 0.043(6) -0.001(5) 0.025(5) 0.014(5)
C33 0.039(6) 0.029(5) 0.032(5) 0.004(4) 0.010(5) 0.010(4)
C34 0.055(7) 0.029(5) 0.038(6) 0.023(5) 0.020(5) 0.018(4)
C35 0.040(6) 0.036(5) 0.029(5) 0.011(5) 0.003(5) 0.008(4)
C36 0.049(7) 0.030(5) 0.044(6) 0.004(5) 0.014(5) 0.016(5)
C41 0.058(8) 0.048(7) 0.049(7) 0.014(6) 0.038(6) 0.024(6)
C42 0.042(6) 0.053(7) 0.027(5) 0.006(5) 0.013(5) 0.018(5)
C43 0.038(6) 0.036(5) 0.038(6) -0.012(5) 0.018(5) 0.017(5)
C44 0.046(7) 0.068(8) 0.059(8) 0.009(6) 0.030(6) 0.042(7)
C45 0.065(8) 0.091(10) 0.056(8) 0.032(8) 0.043(7) 0.040(7)
C46 0.038(6) 0.050(7) 0.038(6) 0.005(5) 0.020(5) 0.011(5)
C51 0.037(7) 0.097(11) 0.051(8) 0.023(7) 0.031(6) 0.017(8)
C52 0.024(5) 0.059(7) 0.034(6) 0.011(5) 0.017(4) 0.020(5)
C53 0.048(7) 0.110(11) 0.053(8) 0.036(7) 0.031(6) 0.046(8)
C54 0.051(7) 0.067(8) 0.056(7) 0.032(6) 0.034(6) 0.022(6)
C55 0.055(8) 0.079(9) 0.049(7) 0.030(7) 0.033(6) 0.015(7)
C56 0.076(8) 0.068(8) 0.051(7) 0.054(7) 0.041(7) 0.038(6)
C61 0.053(7) 0.050(7) 0.032(6) 0.025(6) 0.017(5) 0.009(5)
C62 0.069(8) 0.030(5) 0.042(6) 0.020(5) 0.037(6) 0.021(5)
C63 0.085(9) 0.069(8) 0.045(6) 0.059(7) 0.046(7) 0.032(6)
C64 0.068(8) 0.031(5) 0.039(6) 0.021(5) 0.028(6) 0.020(5)
C65 0.077(8) 0.045(6) 0.037(6) 0.026(6) 0.040(6) 0.022(5)
C66 0.055(7) 0.052(7) 0.038(6) 0.010(6) 0.025(6) 0.016(5)
C71 0.049(6) 0.027(5) 0.030(5) 0.024(4) 0.020(5) 0.014(4)
C72 0.047(6) 0.055(7) 0.042(6) 0.033(5) 0.022(5) 0.035(5)
C73 0.037(5) 0.031(5) 0.029(5) 0.016(4) 0.012(4) 0.019(4)
C74 0.051(6) 0.035(5) 0.030(5) 0.026(5) 0.020(5) 0.017(4)
C75 0.061(7) 0.036(5) 0.043(6) 0.029(5) 0.025(5) 0.026(5)
C76 0.044(6) 0.041(6) 0.049(6) 0.023(5) 0.025(5) 0.035(5)
C81 0.035(5) 0.031(5) 0.055(7) 0.013(4) 0.013(5) 0.032(5)
C82 0.042(6) 0.026(5) 0.058(7) 0.018(5) 0.025(5) 0.028(5)
C83 0.046(6) 0.045(6) 0.047(6) 0.033(5) 0.029(5) 0.031(5)
C84 0.036(5) 0.036(5) 0.052(6) 0.018(4) 0.021(5) 0.032(5)
C85 0.036(6) 0.034(5) 0.051(6) 0.018(5) 0.009(5) 0.026(5)
C86 0.025(5) 0.031(5) 0.048(6) 0.008(4) 0.010(4) 0.026(5)
C91 0.031(5) 0.035(5) 0.034(5) 0.019(4) 0.004(4) 0.017(4)
C92 0.037(6) 0.025(5) 0.056(7) 0.007(4) 0.009(5) 0.023(5)
C93 0.032(5) 0.023(5) 0.044(6) 0.009(4) 0.010(5) 0.010(4)
C94 0.037(6) 0.040(6) 0.037(6) 0.016(5) 0.005(5) 0.021(5)
C95 0.053(7) 0.038(6) 0.035(6) 0.024(5) 0.002(5) 0.018(5)
C96 0.056(7) 0.030(5) 0.046(6) 0.025(5) 0.023(5) 0.020(5)
C1 0.068(9) 0.046(7) 0.082(10) 0.028(7) 0.013(8) 0.034(7)
C2 0.088(10) 0.082(9) 0.085(10) 0.050(8) 0.029(8) 0.049(8)
N2 0.088(10) 0.082(9) 0.085(10) 0.050(8) 0.029(8) 0.049(8)
C3 0.064(8) 0.057(8) 0.068(9) 0.027(7) 0.007(7) 0.037(7)
C4 0.075(7) 0.078(7) 0.096(8) 0.042(6) 0.022(6) 0.032(6)
C5 0.099(8) 0.099(8) 0.120(8) 0.049(6) 0.024(6) 0.047(6)
N5 0.099(8) 0.099(8) 0.120(8) 0.049(6) 0.024(6) 0.047(6)
C6 0.080(7) 0.081(7) 0.102(8) 0.039(6) 0.018(6) 0.045(6)
C7 0.100(8) 0.104(8) 0.095(8) 0.050(6) 0.021(6) 0.037(6)
C8 0.218(14) 0.203(13) 0.221(14) 0.094(9) 0.052(8) 0.098(9)
N8 0.218(14) 0.203(13) 0.221(14) 0.094(9) 0.052(8) 0.098(9)
C9 0.090(8) 0.082(7) 0.110(8) 0.024(6) 0.032(6) 0.045(6)
N1N 0.069(8) 0.056(7) 0.034(7) 0.033(6) 0.002(5) 0.036(6)
O11N 0.094(9) 0.083(8) 0.095(8) 0.018(6) 0.006(6) 0.079(7)
O12N 0.112(10) 0.12(1) 0.118(10) 0.064(8) 0.029(7) 0.059(8)
O13N 0.056(7) 0.061(7) 0.050(7) -0.001(5) 0.024(6) 0.023(6)
N2N 0.051(8) 0.057(8) 0.053(8) 0.012(6) 0.017(6) 0.027(6)
O21N 0.068(8) 0.106(9) 0.078(8) 0.029(6) 0.056(7) 0.037(6)
O22N 0.024(5) 0.032(5) 0.018(5) 0.007(4) 0.018(4) 0.010(4)
O23N 0.093(9) 0.074(8) 0.082(8) 0.024(6) 0.033(6) 0.051(7)
N3N 0.056(8) 0.055(8) 0.068(8) 0.029(6) 0.025(6) 0.017(6)
O31N 0.069(7) 0.055(7) 0.063(7) 0.022(5) 0.037(6) 0.029(6)
O32N 0.115(10) 0.117(10) 0.123(11) 0.063(8) 0.028(7) 0.044(7)
O33N 0.041(6) 0.033(5) 0.024(5) 0.022(4) 0.010(4) 0.015(4)
N4N 0.086(7) 0.105(7) 0.099(7) 0.041(6) 0.038(6) 0.043(6)
O41N 0.133(8) 0.131(7) 0.153(8) 0.059(6) 0.050(6) 0.056(6)
O42N 0.086(6) 0.107(6) 0.119(7) 0.037(5) 0.048(5) 0.058(5)
O43N 0.111(7) 0.161(8) 0.149(8) 0.070(6) 0.051(6) 0.060(6)
N5N 0.032(6) 0.042(7) 0.012(5) 0.014(5) 0.014(5) 0.018(5)
O51N 0.064(7) 0.043(6) 0.051(7) 0.043(5) 0.012(5) 0.019(5)
O52N 0.066(7) 0.066(7) 0.048(7) 0.026(6) 0.028(6) 0.021(5)
O53N 0.041(6) 0.046(6) 0.028(5) 0.038(5) 0.022(4) 0.027(4)
O1W 0.10(1) 0.099(9) 0.109(9) 0.037(7) 0.015(6) 0.068(7)
O2W 0.047(7) 0.048(7) 0.076(8) 0.007(5) 0.029(6) 0.025(6)
O3W 0.099(15) 0.095(14) 0.097(14) 0.024(8) 0.043(9) 0.053(10)
O4W 0.068(12) 0.068(12) 0.073(12) 0.032(8) 0.024(8) 0.029(8)
O5W 0.078(8) 0.069(7) 0.087(8) 0.049(6) 0.037(6) 0.026(6)
O6W 0.063(8) 0.098(9) 0.087(9) 0.038(6) 0.032(6) 0.029(6)
O7W 0.080(9) 0.103(9) 0.107(9) 0.045(7) 0.028(7) 0.050(7)
O8W 0.047(6) 0.029(5) 0.034(6) 0.000(4) 0.020(5) 0.022(5)
O9W 0.068(5) 0.047(4) 0.044(4) 0.004(3) 0.032(4) 0.014(3)
O10W 0.082(9) 0.084(9) 0.098(9) 0.030(6) 0.033(7) 0.040(7)
O11W 0.074(8) 0.086(8) 0.084(8) 0.031(6) 0.033(6) 0.042(6)
O12W 0.070(5) 0.040(4) 0.072(5) 0.019(3) -0.002(4) 0.028(4)
O13W 0.061(4) 0.037(4) 0.056(4) 0.025(3) -0.011(3) 0.010(3)
O14W 0.077(9) 0.091(9) 0.082(9) 0.042(7) 0.014(6) 0.034(7)
O15W 0.035(3) 0.022(3) 0.040(3) 0.011(2) 0.020(3) 0.017(3)
O16W 0.057(7) 0.064(7) 0.049(7) 0.031(6) 0.014(5) 0.029(6)
O17W 0.042(4) 0.049(4) 0.050(4) 0.009(3) 0.009(3) 0.025(3)
O18W 0.065(6) 0.046(5) 0.090(6) 0.036(4) 0.010(5) 0.027(5)
O19W 0.051(9) 0.026(8) 0.032(8) 0.010(6) 0.028(7) 0.013(6)
O20W 0.077(12) 0.078(12) 0.071(12) 0.031(8) 0.043(9) 0.025(8)
O21W 0.098(9) 0.089(8) 0.103(9) 0.073(7) 0.037(7) 0.026(6)
O22W 0.050(4) 0.082(5) 0.073(5) 0.033(4) 0.022(4) 0.029(4)
O23W 0.056(10) 0.044(9) 0.059(10) 0.023(7) 0.003(7) 0.037(8)
O24W 0.087(9) 0.095(9) 0.105(9) 0.066(7) 0.019(6) 0.040(7)
O25W 0.080(5) 0.059(4) 0.061(5) 0.027(4) 0.038(4) 0.026(4)
O26W 0.074(6) 0.055(5) 0.074(6) 0.027(5) 0.004(5) 0.028(5)
O27W 0.064(8) 0.102(9) 0.073(8) 0.042(6) 0.030(6) 0.025(6)
O28W 0.052(4) 0.055(4) 0.073(5) 0.018(3) 0.027(4) 0.022(4)
O29W 0.055(4) 0.057(4) 0.054(4) 0.019(3) 0.016(3) 0.029(4)
O30W 0.066(8) 0.091(9) 0.110(9) 0.044(6) 0.042(7) 0.031(6)
O31W 0.053(10) 0.045(9) 0.051(10) 0.027(7) 0.018(7) 0.022(7)
O32W 0.041(9) 0.041(9) 0.039(9) 0.029(7) 0.015(7) 0.015(7)
O33W 0.053(10) 0.066(11) 0.055(10) 0.029(7) 0.016(7) 0.030(8)
O34W 0.044(16) 0.047(16) 0.055(16) 0.02(1) 0.017(9) 0.024(10)
O35W 0.074(8) 0.088(9) 0.089(9) 0.045(7) 0.028(6) 0.029(6)
O36W 0.062(11) 0.053(10) 0.068(11) 0.031(8) 0.019(7) 0.032(8)
O37W 0.028(8) 0.033(9) 0.044(9) 0.017(7) 0.011(7) 0.008(7)
O38W 0.044(9) 0.043(9) 0.053(10) 0.025(7) 0.011(7) 0.024(7)
O39W 0.068(12) 0.077(12) 0.083(13) 0.034(8) 0.025(8) 0.033(8)
O40W 0.070(12) 0.084(12) 0.074(11) 0.012(7) 0.036(8) 0.052(9)
O41W 0.071(12) 0.072(12) 0.076(12) 0.032(8) 0.027(8) 0.034(8)
O42W 0.046(10) 0.064(11) 0.068(11) 0.035(8) 0.022(8) 0.013(7)
O43W 0.090(15) 0.096(15) 0.095(15) 0.040(9) 0.037(9) 0.037(9)
O44W 0.065(12) 0.076(12) 0.069(12) 0.020(8) 0.019(8) 0.040(8)
O45W 0.098(9) 0.080(9) 0.086(9) 0.024(6) 0.039(7) 0.046(7)
O46W 0.066(12) 0.081(12) 0.073(12) 0.027(8) 0.031(8) 0.027(8)
O47W 0.070(12) 0.069(12) 0.070(12) 0.032(8) 0.032(8) 0.026(8)
O48W 0.034(13) 0.031(13) 0.030(13) 0.017(9) 0.000(8) 0.019(9)
O49W 0.064(19) 0.068(19) 0.07(2) 0.034(11) 0.022(10) 0.027(11)
O50W 0.079(13) 0.099(13) 0.079(13) 0.026(8) 0.051(9) 0.038(9)
O51W 0.061(19) 0.064(19) 0.064(19) 0.024(10) 0.023(10) 0.031(11)
O52W 0.081(13) 0.094(13) 0.084(13) 0.036(8) 0.044(9) 0.034(9)
O53W 0.035(13) 0.031(13) 0.028(13) 0.006(8) 0.015(9) 0.016(9)
O54W 0.042(15) 0.041(15) 0.041(15) 0.021(9) 0.014(9) 0.017(9)
O55W 0.089(14) 0.097(14) 0.097(15) 0.040(9) 0.027(9) 0.043(9)
O56W 0.084(13) 0.082(13) 0.075(13) 0.036(9) 0.033(9) 0.032(9)
O57W 0.077(13) 0.083(13) 0.097(14) 0.040(9) 0.037(9) 0.030(8)
O58W 0.030(13) 0.035(13) 0.030(13) 0.016(9) 0.008(8) 0.016(9)
O59W 0.071(12) 0.077(12) 0.084(13) 0.041(9) 0.021(8) 0.032(9)
O60W 0.065(12) 0.072(12) 0.065(12) 0.025(8) 0.027(8) 0.030(8)
O61W 0.08(2) 0.07(2) 0.07(2) 0.036(11) 0.024(11) 0.031(11)
O62W 0.032(14) 0.040(14) 0.038(14) 0.012(9) 0.019(9) 0.018(9)
O63W 0.044(15) 0.038(15) 0.044(15) 0.021(9) 0.018(9) 0.014(9)
O64W 0.048(18) 0.063(18) 0.057(18) 0.024(10) 0.03(1) 0.017(10)
O65W 0.030(13) 0.034(13) 0.034(13) 0.017(8) 0.006(8) 0.024(9)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
Ga1 Ga -0.0054(0) -0.0966(0) 0.9083(0) 1.000 2 i ? d Uani 0.0184(2)
Ga2 Ga 0.0415(0) 0.0716(0) 0.9424(0) 1.000 2 i ? d Uani 0.0185(2)
Ga3 Ga -0.1997(0) -0.196 0.9098(0) 1.000 2 i ? d Uani 0.0207(2)
Ga4 Ga -0.1417(0) -0.0316(0) 0.9488(0) 1.000 2 i ? d Uani 0.0189(2)
Ga5 Ga -0.1123(0) 0.124 0.9753(0) 1.000 2 i ? d Uani 0.0207(2)
Ga6 Ga 0.0663(0) 0.2421(0) 1.0468(0) 1.000 2 i ? d Uani 0.0215(2)
Ga7 Ga 0.1904(1) 0.2374(0) 0.9777(0) 1.000 2 i ? d Uani 0.0223(2)
Ga8 Ga 0.1747(0) 0.0709(0) 0.859 1.000 2 i ? d Uani 0.0221(2)
Ga9 Ga 0.1251(1) -0.0971(0) 0.8219(0) 1.000 2 i ? d Uani 0.0230(2)
Ga10 Ga 0.0565(1) -0.2307(0) 0.8832(0) 1.000 2 i ? d Uani 0.0231(2)
Ga11 Ga -0.1913(0) -0.1427(0) 0.8043(0) 1.000 2 i ? d Uani 0.0213(2)
Ga12 Ga -0.1455(0) 0.0185(0) 0.8353(0) 1.000 2 i ? d Uani 0.0212(2)
Ga13 Ga 0.0414(1) 0.1157(0) 0.8166(0) 1.000 2 i ? d Uani 0.0216(2)
Ga14 Ga -0.0142(0) -0.0462(0) 0.7848(0) 1.000 2 i ? d Uani 0.0196(2)
Ga15 Ga -0.0533(1) -0.2076(0) 0.7496(0) 1.000 2 i ? d Uani 0.0225(2)
Ga16 Ga -0.2930(1) -0.1112(0) 0.6804(0) 1.000 2 i ? d Uani 0.0312(2)
O101 O -0.4000(4) -0.1232(4) 0.6946(3) 1.000 2 i ? d Uani 0.0440(17)
O102 O -0.1917(4) -0.1062(3) 0.6586(3) 1.000 2 i ? d Uani 0.0349(15)
O103 O -0.3209(4) -0.0668(4) 0.6215(3) 1.000 2 i ? d Uani 0.0441(17)
O104 O -0.3564(4) -0.2083(4) 0.5974(3) 1.000 2 i ? d Uani 0.0420(17)
O105 O -0.1078(4) -0.2968(3) 0.6658(3) 1.000 2 i ? d Uani 0.0372(16)
O106 O 0.0193(4) 0.1680(3) 0.7626(3) 1.000 2 i ? d Uani 0.0247(13)
O107 O 0.0929(4) -0.3051(3) 0.8398(3) 1.000 2 i ? d Uani 0.0332(15)
O108 O 0.2711(4) 0.3168(3) 0.9663(3) 1.000 2 i ? d Uani 0.0347(15)
O109 O 0.2248(4) -0.0922(4) 0.7999(3) 1.000 2 i ? d Uani 0.0393(16)
O110 O 0.2787(4) 0.0810(4) 0.8425(3) 1.000 2 i ? d Uani 0.0382(16)
O201 O -0.2683(3) -0.2633(3) 0.9364(3) 1.000 2 i ? d Uani 0.0243(13)
O202 O -0.2214(3) -0.1131(3) 0.9561(3) 1.000 2 i ? d Uani 0.0223(12)
O203 O -0.1795(3) 0.0422(3) 0.9892(3) 1.000 2 i ? d Uani 0.0237(13)
O204 O -0.1438(3) 0.1938(3) 1.0301(3) 1.000 2 i ? d Uani 0.0236(12)
O205 O -0.1530(3) -0.2635(3) 0.8753(3) 1.000 2 i ? d Uani 0.0228(12)
O206 O -0.0257(3) 0.2004(3) 0.9651(2) 1.000 2 i ? d Uani 0.0194(12)
O207 O -0.2666(3) -0.2163(3) 0.8247(3) 1.000 2 i ? d Uani 0.0236(13)
O208 O -0.1854(3) 0.0848(3) 0.8866(3) 1.000 2 i ? d Uani 0.0231(12)
O209 O -0.1554(3) -0.2182(3) 0.7650(3) 1.000 2 i ? d Uani 0.0234(12)
O210 O -0.0608(3) 0.1029(3) 0.8336(3) 1.000 2 i ? d Uani 0.0229(12)
O211 O -0.2788(3) -0.1681(3) 0.7261(3) 1.000 2 i ? d Uani 0.0280(14)
O212 O -0.2314(4) -0.0134(3) 0.7525(3) 1.000 2 i ? d Uani 0.0302(14)
O213 O 0.0195(4) 0.3017(3) 1.0927(3) 1.000 2 i ? d Uani 0.0254(13)
O214 O 0.1465(3) 0.3038(3) 1.0233(3) 1.000 2 i ? d Uani 0.0243(13)
O215 O -0.0312(4) -0.2606(3) 0.8020(3) 1.000 2 i ? d Uani 0.0266(13)
O216 O 0.1066(3) 0.2066(3) 0.8942(3) 1.000 2 i ? d Uani 0.0229(12)
O217 O -0.0694(3) -0.1426(3) 0.7070(3) 1.000 2 i ? d Uani 0.0254(13)
O218 O -0.0151(3) 0.0174(3) 0.7414(3) 1.000 2 i ? d Uani 0.0221(12)
O219 O 0.1348(4) -0.1523(3) 0.8715(3) 1.000 2 i ? d Uani 0.0279(13)
O220 O 0.1866(3) 0.0023(3) 0.8953(3) 1.000 2 i ? d Uani 0.0229(12)
O221 O 0.2265(3) 0.1619(3) 0.9362(3) 1.000 2 i ? d Uani 0.0251(13)
O222 O 0.0542(3) -0.1835(3) 0.7412(3) 1.000 2 i ? d Uani 0.0252(13)
O223 O 0.1469(3) 0.1192(3) 0.8050(3) 1.000 2 i ? d Uani 0.0268(13)
O301 O 0.0612(3) 0.0023(3) 0.9668(2) 1.000 2 i ? d Uani 0.0186(12)
O302 O -0.1132(3) -0.0579(3) 0.8008(2) 1.000 2 i ? d Uani 0.0198(12)
O33H O 0.1026(3) -0.0318(3) 0.7798(3) 1.000 2 i 1 d Uani 0.0250(13)
O34H O -0.2170(3) -0.0609(3) 0.8580(3) 1.000 2 i 1 d Uani 0.0215(12)
O401 O -0.1138(3) -0.1117(3) 0.8978(2) 1.000 2 i ? d Uani 0.0186(12)
O402 O -0.0697(3) 0.0493(3) 0.9314(3) 1.000 2 i ? d Uani 0.0200(12)
O403 O 0.0599(3) 0.0529(3) 0.8641(3) 1.000 2 i ? d Uani 0.0219(12)
O404 O 0.0115(3) -0.1078(3) 0.8301(3) 1.000 2 i ? d Uani 0.0216(12)
O405 O 0.1105(3) 0.1684(3) 1.0043(2) 1.000 2 i ? d Uani 0.0183(11)
O406 O 0.0188(3) -0.1602(3) 0.9386(2) 1.000 2 i ? d Uani 0.0195(12)
O11 O 0.5243(5) 0.6950(4) 0.4358(4) 1.000 2 i ? d Uani 0.055(2)
O12 O 0.2530(4) 0.3736(3) 0.3204(3) 1.000 2 i ? d Uani 0.0393(16)
O21 O 0.4784(5) 0.7292(4) 0.5602(4) 1.000 2 i ? d Uani 0.0529(19)
O22 O 0.2208(4) 0.4165(4) 0.4483(4) 1.000 2 i ? d Uani 0.054(2)
O31 O 0.5904(4) 0.6937(3) 0.6770(3) 1.000 2 i ? d Uani 0.0399(17)
O32 O 0.3155(4) 0.3803(4) 0.5688(3) 1.000 2 i ? d Uani 0.0497(19)
O41 O 0.1892(6) 0.1364(5) 0.4575(4) 1.000 2 i ? d Uani 0.072(3)
O42 O 0.1259(4) 0.1725(4) 0.7018(3) 1.000 2 i ? d Uani 0.0487(19)
O51 O 0.2287(6) -0.0090(6) 0.4485(4) 1.000 2 i ? d Uani 0.087(3)
O52 O 0.1588(4) 0.0207(4) 0.6927(3) 1.000 2 i ? d Uani 0.0349(15)
O61 O 0.0682(5) -0.1707(4) 0.3655(3) 1.000 2 i ? d Uani 0.0504(19)
O62 O 0.0038(5) -0.1344(4) 0.6176(3) 1.000 2 i ? d Uani 0.0488(19)
O71 O 0.0253(4) 0.2951(3) 0.9013(3) 1.000 2 i ? d Uani 0.0366(15)
O72 O -0.0421(4) 0.5052(4) 0.8039(4) 1.000 2 i ? d Uani 0.0464(18)
O81 O 0.2051(4) 0.4445(4) 1.0278(3) 1.000 2 i ? d Uani 0.0442(17)
O82 O 0.1486(4) 0.6602(4) 0.9342(3) 1.000 2 i ? d Uani 0.0450(17)
O91 O 0.2179(4) 0.5433(4) 1.1751(3) 1.000 2 i ? d Uani 0.0442(17)
O92 O 0.1529(4) 0.7581(4) 1.0797(4) 1.000 2 i ? d Uani 0.0459(18)
N11 N 0.4631(5) 0.5789(4) 0.3477(4) 1.000 2 i ? d Uani 0.044(2)
N12 N 0.3518(6) 0.4517(5) 0.2971(4) 1.000 2 i ? d Uani 0.046(2)
N13 N 0.3820(5) 0.6231(4) 0.3892(4) 1.000 2 i ? d Uani 0.046(2)
N14 N 0.2766(5) 0.4972(4) 0.3469(4) 1.000 2 i ? d Uani 0.039(2)
N21 N 0.3462(5) 0.6536(4) 0.4868(4) 1.000 2 i ? d Uani 0.041(2)
N22 N 0.2362(5) 0.5258(4) 0.4401(4) 1.000 2 i ? d Uani 0.040(2)
N23 N 0.3754(5) 0.6567(4) 0.5846(4) 1.000 2 i ? d Uani 0.043(2)
N24 N 0.2689(6) 0.5299(5) 0.5393(4) 1.000 2 i ? d Uani 0.051(2)
N31 N 0.4548(5) 0.6322(4) 0.6649(4) 1.000 2 i ? d Uani 0.0385(19)
N32 N 0.3455(5) 0.5046(4) 0.6200(4) 1.000 2 i ? d Uani 0.044(2)
N33 N 0.5451(5) 0.5950(4) 0.7039(4) 1.000 2 i ? d Uani 0.0347(18)
N34 N 0.4364(5) 0.4688(4) 0.6584(4) 1.000 2 i ? d Uani 0.040(2)
N41 N 0.1787(6) 0.2214(5) 0.5403(4) 1.000 2 i ? d Uani 0.047(2)
N42 N 0.1538(5) 0.2415(5) 0.6428(4) 1.000 2 i ? d Uani 0.043(2)
N43 N 0.2653(6) 0.1770(6) 0.5640(5) 1.000 2 i ? d Uani 0.053(2)
N44 N 0.2320(5) 0.1834(5) 0.6608(4) 1.000 2 i ? d Uani 0.043(2)
N51 N 0.2845(6) 0.0675(6) 0.5592(5) 1.000 2 i ? d Uani 0.059(3)
N52 N 0.2601(5) 0.0787(5) 0.6598(4) 1.000 2 i ? d Uani 0.050(2)
N53 N 0.2421(6) -0.0555(6) 0.5249(5) 1.000 2 i ? d Uani 0.061(3)
N54 N 0.2080(6) -0.0434(5) 0.6216(4) 1.000 2 i ? d Uani 0.045(2)
N61 N 0.1167(6) -0.1687(5) 0.4658(4) 1.000 2 i ? d Uani 0.051(2)
N62 N 0.0895(6) -0.1649(5) 0.5668(4) 1.000 2 i ? d Uani 0.044(2)
N63 N -0.0185(5) -0.2317(4) 0.4085(4) 1.000 2 i ? d Uani 0.0368(19)
N64 N -0.0438(6) -0.2166(5) 0.5090(4) 1.000 2 i ? d Uani 0.046(2)
N65 N 0.2157(5) 0.6580(4) 1.2136(4) 1.000 2 i ? d Uani 0.0377(19)
N71 N -0.0564(5) 0.2945(4) 0.8115(4) 1.000 2 i ? d Uani 0.0350(18)
N72 N -0.0836(5) 0.3783(4) 0.7684(4) 1.000 2 i ? d Uani 0.0375(19)
N73 N 0.0787(5) 0.3669(4) 0.8502(4) 1.000 2 i ? d Uani 0.0331(18)
N74 N 0.0519(5) 0.4560(4) 0.8171(4) 1.000 2 i ? d Uani 0.0335(18)
N81 N 0.2010(5) 0.4718(4) 0.9394(4) 1.000 2 i ? d Uani 0.0347(19)
N82 N 0.1792(5) 0.5601(4) 0.9019(4) 1.000 2 i ? d Uani 0.0372(19)
N83 N 0.2775(5) 0.5630(4) 1.0400(4) 1.000 2 i ? d Uani 0.038(2)
N84 N 0.2508(5) 0.6497(4) 1.0025(4) 1.000 2 i ? d Uani 0.0349(19)
N86 N 0.1884(5) 0.7441(4) 1.1743(4) 1.000 2 i ? d Uani 0.0370(19)
N91 N 0.2804(5) 0.6355(4) 1.1453(4) 1.000 2 i ? d Uani 0.0366(19)
N92 N 0.2591(5) 0.7262(4) 1.1087(4) 1.000 2 i ? d Uani 0.0365(19)
C11 C 0.4608(7) 0.6371(6) 0.3943(5) 1.000 2 i ? d Uani 0.045(3)
C12 C 0.2893(6) 0.4344(5) 0.3211(5) 1.000 2 i ? d Uani 0.033(2)
C13 C 0.3785(6) 0.5267(5) 0.3010(5) 1.000 2 i ? d Uani 0.041(3)
H13 H 0.3708 0.5261 0.2570 1.000 2 i ? calc Uiso 0.04900
C14 C 0.3231(6) 0.5558(5) 0.3325(5) 1.000 2 i ? d Uani 0.043(3)
H14 H 0.2860 0.5658 0.3023 1.000 2 i ? calc Uiso 0.05100
C15 C 0.3576(7) 0.6714(6) 0.4322(5) 1.000 2 i ? d Uani 0.050(3)
H15A H 0.3049 0.6682 0.4067 1.000 2 i ? calc Uiso 0.06000
H15B H 0.4003 0.7236 0.4502 1.000 2 i ? calc Uiso 0.06000
C16 C 0.2114(6) 0.4958(6) 0.3705(5) 1.000 2 i ? d Uani 0.045(3)
H16A H 0.1687 0.4434 0.3513 1.000 2 i ? calc Uiso 0.05400
H16B H 0.1854 0.5243 0.3554 1.000 2 i ? calc Uiso 0.05400
C21 C 0.4067(7) 0.6838(5) 0.5446(5) 1.000 2 i ? d Uani 0.040(2)
C22 C 0.2405(6) 0.4847(6) 0.4737(5) 1.000 2 i ? d Uani 0.043(3)
C23 C 0.2672(6) 0.6064(6) 0.4842(5) 1.000 2 i ? d Uani 0.045(3)
H23 H 0.2248 0.6253 0.4759 1.000 2 i ? calc Uiso 0.05300
C24 C 0.2891(6) 0.6078(6) 0.5531(5) 1.000 2 i ? d Uani 0.050(3)
H24 H 0.2560 0.6265 0.5775 1.000 2 i ? calc Uiso 0.06000
C25 C 0.4252(7) 0.6815(6) 0.6529(5) 1.000 2 i ? d Uani 0.051(3)
H25A H 0.4733 0.7300 0.6676 1.000 2 i ? calc Uiso 0.06200
H25B H 0.3911 0.6901 0.6798 1.000 2 i ? calc Uiso 0.06200
C26 C 0.2643(7) 0.4991(7) 0.5847(6) 1.000 2 i ? d Uani 0.058(3)
H26A H 0.2234 0.4459 0.5613 1.000 2 i ? calc Uiso 0.06900
H26B H 0.2443 0.5254 0.6169 1.000 2 i ? calc Uiso 0.06900
C31 C 0.5358(6) 0.6462(6) 0.6817(4) 1.000 2 i ? d Uani 0.042(3)
C32 C 0.3607(6) 0.4455(5) 0.6119(5) 1.000 2 i ? d Uani 0.043(3)
C33 C 0.4058(6) 0.5714(5) 0.6779(5) 1.000 2 i ? d Uani 0.038(2)
H33 H 0.3799 0.5886 0.7100 1.000 2 i ? calc Uiso 0.04600
C34 C 0.4685(6) 0.5456(5) 0.7044(5) 1.000 2 i ? d Uani 0.038(2)
H34 H 0.4730 0.5507 0.7494 1.000 2 i ? calc Uiso 0.04600
C35 C 0.6250(6) 0.6037(5) 0.7399(5) 1.000 2 i ? d Uani 0.040(2)
H35A H 0.6235 0.5995 0.7808 1.000 2 i ? calc Uiso 0.04800
H35B H 0.6678 0.6542 0.7519 1.000 2 i ? calc Uiso 0.04800
C36 C 0.4645(7) 0.4173(5) 0.6688(5) 1.000 2 i ? d Uani 0.046(3)
H36A H 0.4192 0.3661 0.6423 1.000 2 i ? calc Uiso 0.05500
H36B H 0.4775 0.4272 0.7153 1.000 2 i ? calc Uiso 0.05500
C41 C 0.2113(7) 0.1749(6) 0.5165(6) 1.000 2 i ? d Uani 0.050(3)
C42 C 0.1663(6) 0.1974(6) 0.6710(5) 1.000 2 i ? d Uani 0.045(3)
C43 C 0.2121(6) 0.2596(6) 0.6110(5) 1.000 2 i ? d Uani 0.045(3)
H43 H 0.2429 0.3148 0.6271 1.000 2 i ? calc Uiso 0.05400
C44 C 0.2716(7) 0.2252(7) 0.6282(6) 1.000 2 i ? d Uani 0.056(3)
H44 H 0.3296 0.2639 0.6563 1.000 2 i ? calc Uiso 0.06700
C45 C 0.3142(8) 0.1372(8) 0.5547(6) 1.000 2 i ? d Uani 0.065(4)
H45A H 0.3710 0.1698 0.5876 1.000 2 i ? calc Uiso 0.07800
H45B H 0.3183 0.1273 0.5111 1.000 2 i ? calc Uiso 0.07800
C46 C 0.2746(6) 0.1535(6) 0.6975(5) 1.000 2 i ? d Uani 0.048(3)
H46A H 0.3350 0.1861 0.7153 1.000 2 i ? calc Uiso 0.05700
H46B H 0.2563 0.1553 0.7349 1.000 2 i ? calc Uiso 0.05700
C51 C 0.2493(7) -0.0022(8) 0.5062(6) 1.000 2 i ? d Uani 0.065(4)
C52 C 0.2048(6) 0.0201(6) 0.6619(5) 1.000 2 i ? d Uani 0.040(2)
C53 C 0.3050(8) 0.0594(8) 0.6179(6) 1.000 2 i ? d Uani 0.064(4)
H53 H 0.3663 0.0861 0.6425 1.000 2 i ? calc Uiso 0.07700
C54 C 0.2724(7) -0.0258(7) 0.5953(6) 1.000 2 i ? d Uani 0.055(3)
H54 H 0.3171 -0.0393 0.6119 1.000 2 i ? calc Uiso 0.06600
C55 C 0.2034(7) -0.1307(7) 0.4797(6) 1.000 2 i ? d Uani 0.062(3)
H55A H 0.2314 -0.1572 0.4963 1.000 2 i ? calc Uiso 0.07500
H55B H 0.2118 -0.1339 0.4384 1.000 2 i ? calc Uiso 0.07500
C56 C 0.1637(8) -0.1160(6) 0.6205(5) 1.000 2 i ? d Uani 0.052(3)
H56A H 0.2011 -0.1406 0.6210 1.000 2 i ? calc Uiso 0.06200
H56B H 0.1509 -0.1076 0.6609 1.000 2 i ? calc Uiso 0.06200
C61 C 0.0559(7) -0.1895(6) 0.4085(5) 1.000 2 i ? d Uani 0.046(3)
C62 C 0.0145(7) -0.1687(5) 0.5697(5) 1.000 2 i ? d Uani 0.043(3)
C63 C 0.0824(8) -0.2119(7) 0.5019(5) 1.000 2 i ? d Uani 0.053(3)
H63 H 0.1058 -0.2483 0.5027 1.000 2 i ? calc Uiso 0.06300
C64 C -0.0116(7) -0.2515(5) 0.4632(5) 1.000 2 i ? d Uani 0.043(3)
H64 H -0.0352 -0.3067 0.4484 1.000 2 i ? calc Uiso 0.05200
C65 C -0.0940(7) -0.2691(6) 0.3527(5) 1.000 2 i ? d Uani 0.049(3)
H65A H -0.0794 -0.2670 0.3146 1.000 2 i ? calc Uiso 0.05900
H65B H -0.1201 -0.3224 0.3437 1.000 2 i ? calc Uiso 0.05900
C66 C -0.1317(7) -0.2462(6) 0.4978(5) 1.000 2 i ? d Uani 0.052(3)
H66A H -0.1560 -0.3014 0.4755 1.000 2 i ? calc Uiso 0.06200
H66B H -0.1385 -0.2324 0.5407 1.000 2 i ? calc Uiso 0.06200
C71 C 0.0158(6) 0.3165(5) 0.8582(4) 1.000 2 i ? d Uani 0.031(2)
C72 C -0.0260(6) 0.4519(6) 0.7966(5) 1.000 2 i ? d Uani 0.040(2)
C73 C -0.0451(6) 0.3302(5) 0.7673(4) 1.000 2 i ? d Uani 0.030(2)
H73 H -0.0607 0.2925 0.7218 1.000 2 i ? calc Uiso 0.03600
C74 C 0.0508(6) 0.3839(5) 0.7986(4) 1.000 2 i ? d Uani 0.035(2)
H74 H 0.0789 0.3741 0.7664 1.000 2 i ? calc Uiso 0.04200
C75 C 0.1645(6) 0.3960(5) 0.8884(5) 1.000 2 i ? d Uani 0.041(2)
H75A H 0.1964 0.3944 0.8588 1.000 2 i ? calc Uiso 0.04900
H75B H 0.1707 0.3628 0.9087 1.000 2 i ? calc Uiso 0.04900
C76 C 0.1253(6) 0.5217(5) 0.8332(5) 1.000 2 i ? d Uani 0.037(2)
H76A H 0.1084 0.5570 0.8216 1.000 2 i ? calc Uiso 0.04500
H76B H 0.1575 0.5074 0.8063 1.000 2 i ? calc Uiso 0.04500
C81 C 0.2261(6) 0.4884(5) 1.0053(5) 1.000 2 i ? d Uani 0.037(2)
C82 C 0.1896(6) 0.6273(5) 0.9454(5) 1.000 2 i ? d Uani 0.037(2)
C83 C 0.2392(6) 0.5370(5) 0.9287(5) 1.000 2 i ? d Uani 0.037(2)
H83 H 0.2747 0.5303 0.9021 1.000 2 i ? calc Uiso 0.04400
C84 C 0.2888(6) 0.6010(5) 0.9962(5) 1.000 2 i ? d Uani 0.036(2)
H84 H 0.3486 0.6268 1.0023 1.000 2 i ? calc Uiso 0.04300
C85 C 0.3206(6) 0.5977(5) 1.1079(5) 1.000 2 i ? d Uani 0.038(2)
H85A H 0.3774 0.6347 1.1179 1.000 2 i ? calc Uiso 0.04600
H85B H 0.3256 0.5596 1.1220 1.000 2 i ? calc Uiso 0.04600
C86 C 0.2857(5) 0.7246(5) 1.0558(5) 1.000 2 i ? d Uani 0.034(2)
H86A H 0.3470 0.7454 1.0717 1.000 2 i ? calc Uiso 0.04100
H86B H 0.2699 0.7571 1.0387 1.000 2 i ? calc Uiso 0.04100
C91 C 0.2355(6) 0.6066(5) 1.1775(4) 1.000 2 i ? d Uani 0.032(2)
C92 C 0.1974(6) 0.7447(5) 1.1181(5) 1.000 2 i ? d Uani 0.041(3)
C93 C 0.2977(6) 0.7135(5) 1.1624(5) 1.000 2 i ? d Uani 0.036(2)
H93 H 0.3584 0.7478 1.1848 1.000 2 i ? calc Uiso 0.04300
C94 C 0.2478(6) 0.7276(5) 1.2081(5) 1.000 2 i ? d Uani 0.038(2)
H94 H 0.2848 0.7705 1.2517 1.000 2 i ? calc Uiso 0.04600
C95 C 0.1714(6) 0.6456(6) 1.2572(5) 1.000 2 i ? d Uani 0.042(3)
H95A H 0.1811 0.6076 1.2693 1.000 2 i ? calc Uiso 0.05100
H95B H 0.1959 0.6926 1.2977 1.000 2 i ? calc Uiso 0.05100
C96 C 0.1325(6) 0.7667(5) 1.2002(5) 1.000 2 i ? d Uani 0.040(2)
H96A H 0.1185 0.7981 1.1808 1.000 2 i ? calc Uiso 0.04800
H96B H 0.1610 0.7978 1.2478 1.000 2 i ? calc Uiso 0.04800
C1 C 0.5213(8) 0.5724(7) 0.5122(7) 1.000 2 i ? d Uani 0.065(4)
H1 H 0.5377 0.6231 0.5198 1.000 2 i ? calc Uiso 0.07800
C2 C 0.4435(9) 0.5226(7) 0.4764(6) 0.500 2 i ? d Uani 0.078(4)
H2 H 0.4023 0.5366 0.4603 1.000 2 i ? calc Uiso 0.09300
N2 N 0.4435(9) 0.5226(7) 0.4764(6) 0.500 2 i ? d Uani 0.078(4)
C3 C 0.4245(8) 0.4469(7) 0.4631(6) 1.000 2 i ? d Uani 0.063(3)
H3 H 0.3702 0.4093 0.4351 1.000 2 i ? calc Uiso 0.07600
C4 C 0.0445(9) -0.0162(8) 0.4613(8) 1.000 2 i ? d Uani 0.084(4)
H4 H 0.0760 -0.0270 0.4350 1.000 2 i ? calc Uiso 0.10100
C5 C 0.0525(10) -0.0287(9) 0.5169(9) 0.500 2 i ? d Uani 0.107(5)
H5 H 0.0890 -0.0494 0.5278 1.000 2 i ? calc Uiso 0.12900
N5 N 0.0525(10) -0.0287(9) 0.5169(9) 0.500 2 i ? d Uani 0.107(5)
C6 C 0.0107(10) -0.0126(8) 0.5548(9) 1.000 2 i ? d Uani 0.088(5)
H6 H 0.0183 -0.0205 0.5929 1.000 2 i ? calc Uiso 0.10500
C7 C 0.0423(10) 0.4889(10) 1.0488(8) 1.000 2 i ? d Uani 0.103(5)
H7 H 0.0745 0.4851 1.0840 1.000 2 i ? calc Uiso 0.12300
C8 C 0.0660(17) 0.5588(16) 1.0441(13) 0.500 2 i ? d Uani 0.217(12)
H8 H 0.1146 0.6007 1.0771 1.000 2 i ? calc Uiso 0.26000
N8 N 0.0660(17) 0.5588(16) 1.0441(13) 0.500 2 i ? d Uani 0.217(12)
C9 C 0.0232(11) 0.5679(9) 0.9955(9) 1.000 2 i ? d Uani 0.098(5)
H9 H 0.0409 0.6149 0.9941 1.000 2 i ? calc Uiso 0.11800
N1N N 0.5465(8) 0.2811(7) 0.7064(5) 0.500 2 i ? d Uani 0.049(5)
O11N O 0.5831(9) 0.3476(7) 0.7444(7) 0.500 2 i ? d Uani 0.090(6)
O12N O 0.5835(10) 0.2504(10) 0.6784(9) 0.500 2 i ? d Uani 0.113(8)
O13N O 0.4711(7) 0.2464(8) 0.6974(7) 0.500 2 i ? d Uani 0.063(4)
N2N N 0.2662(13) 0.4429(5) 0.7353(9) 0.500 2 i ? d Uani 0.057(5)
O21N O 0.3338(12) 0.4521(10) 0.7418(9) 0.500 2 i ? d Uani 0.083(6)
O22N O 0.2320(7) 0.4301(6) 0.7734(5) 0.500 2 i ? d Uani 0.025(3)
O23N O 0.2319(12) 0.4462(10) 0.6913(10) 0.500 2 i ? d Uani 0.082(6)
N3N N -0.3276(13) 0.0943(11) 0.6261(11) 0.500 2 i ? d Uani 0.061(5)
O31N O -0.3079(10) 0.1561(9) 0.6258(8) 0.500 2 i ? d Uani 0.061(4)
O32N O -0.3877(16) 0.0367(14) 0.5708(13) 0.500 2 i ? d Uani 0.120(8)
O33N O -0.2980(8) 0.0788(7) 0.6668(6) 0.500 2 i ? d Uani 0.031(3)
N4N N 0.4688(8) 0.2717(8) 1.1692(7) 1.000 2 i ? d Uani 0.097(4)
O41N O 0.4440(9) 0.3130(8) 1.1504(7) 1.000 2 i ? d Uani 0.141(5)
O42N O 0.4237(7) 0.2254(6) 1.1822(6) 1.000 2 i ? d Uani 0.101(3)
O43N O 0.5421(8) 0.2812(8) 1.1779(7) 1.000 2 i ? d Uani 0.139(5)
N5N N -0.0912(9) 0.3647(8) 0.6284(6) 0.500 2 i ? d Uani 0.026(3)
O51N O -0.0910(9) 0.4235(8) 0.6410(7) 0.500 2 i ? d Uani 0.048(4)
O52N O -0.1576(10) 0.3138(9) 0.6007(8) 0.500 2 i ? d Uani 0.061(4)
O53N O -0.0363(8) 0.3512(7) 0.6413(6) 0.500 2 i ? d Uani 0.028(3)
O1W O 0.4230(13) 0.1139(12) 0.7670(11) 0.500 2 i ? d Uani 0.102(7)
O2W O 0.5128(9) 0.2296(8) 0.8384(8) 0.500 2 i ? d Uani 0.060(4)
O3W O 0.321(3) 0.653(2) 0.867(2) 0.250 2 i ? d Uani 0.098(13)
O4W O 0.251(2) 0.629(2) 0.7474(19) 0.250 2 i ? d Uani 0.07(1)
O5W O 0.2903(11) 0.7829(10) 0.5758(9) 0.500 2 i ? d Uani 0.074(5)
O6W O 0.0919(11) 0.5573(11) 0.4978(9) 0.500 2 i ? d Uani 0.084(6)
O7W O 0.4742(12) 0.3766(12) 0.8198(11) 0.500 2 i ? d Uani 0.095(6)
O8W O 0.3121(8) 0.3402(6) 0.7779(6) 0.500 2 i ? d Uani 0.038(3)
O9W O 0.2640(5) 0.2680(4) 0.8477(4) 1.000 2 i ? d Uani 0.060(2)
O10W O 0.3893(13) 0.2201(12) 0.8771(12) 0.500 2 i ? d Uani 0.090(7)
O11W O 0.5597(11) 0.5159(10) 0.8420(9) 0.500 2 i ? d Uani 0.080(5)
O12W O 0.2686(5) 0.4243(4) 1.1487(4) 1.000 2 i ? d Uani 0.066(2)
O13W O 0.1418(5) 0.4186(4) 1.2075(4) 1.000 2 i ? d Uani 0.059(2)
O14W O 0.3817(13) 0.1859(14) 1.0115(10) 0.500 2 i ? d Uani 0.085(6)
O15W O 0.3374(4) 0.0100(3) 0.8435(3) 1.000 2 i ? d Uani 0.0305(14)
O16W O 0.3225(10) -0.0319(10) 0.7460(8) 0.500 2 i ? d Uani 0.055(4)
O17W O -0.1352(4) 0.0693(4) 0.6873(4) 1.000 2 i ? d Uani 0.0509(19)
O18W O 0.6884(7) 0.0791(6) 0.7834(6) 0.750 2 i ? d Uani 0.067(3)
O19W O 0.5589(16) 0.1041(13) 0.7272(12) 0.250 2 i ? d Uani 0.036(6)
O20W O -0.388(2) 0.061(2) 0.8685(17) 0.250 2 i ? d Uani 0.076(10)
O21W O 0.1214(13) -0.2859(11) 0.7090(11) 0.500 2 i ? d Uani 0.091(6)
O22W O -0.3801(5) -0.0870(5) 0.8201(4) 1.000 2 i ? d Uani 0.068(2)
O23W O 0.1351(18) 0.7080(15) 0.6002(15) 0.250 2 i ? d Uani 0.052(7)
O24W O 0.5024(12) -0.0595(12) 0.6632(11) 0.500 2 i ? d Uani 0.091(6)
O25W O -0.0354(5) -0.3130(4) 0.5826(4) 1.000 2 i ? d Uani 0.065(2)
O26W O -0.0049(7) 0.5941(6) 0.7214(6) 0.750 2 i ? d Uani 0.072(3)
O27W O 0.0685(11) 0.4354(11) 0.5227(9) 0.500 2 i ? d Uani 0.081(5)
O28W O -0.2840(5) -0.3010(4) 0.5625(4) 1.000 2 i ? d Uani 0.062(2)
O29W O -0.4517(5) -0.1518(4) 0.5134(4) 1.000 2 i ? d Uani 0.056(2)
O30W O -0.5995(11) -0.1407(11) 0.5236(10) 0.500 2 i ? d Uani 0.088(6)
O31W O 0.5882(18) 0.1796(15) 1.2010(14) 0.250 2 i ? d Uani 0.047(7)
O32W O -0.4972(16) -0.1197(14) 0.4099(13) 0.250 2 i ? d Uani 0.038(6)
O33W O -0.4412(19) -0.0497(18) 0.4474(15) 0.250 2 i ? d Uani 0.057(8)
O34W O 0.413(4) 0.519(3) 0.952(3) 0.130 2 i ? d Uani 0.048(15)
O35W O 0.3752(12) 0.4654(12) 0.9464(10) 0.500 2 i ? d Uani 0.084(6)
O36W O 0.545(2) 0.4348(17) 0.9689(16) 0.250 2 i ? d Uani 0.058(8)
O37W O 0.3837(15) 0.4590(13) 1.0466(13) 0.250 2 i ? d Uani 0.037(6)
O38W O 0.7297(17) 0.1929(15) 1.1785(14) 0.250 2 i ? d Uani 0.045(7)
O39W O -0.345(2) 0.020(2) 0.9511(19) 0.250 2 i ? d Uani 0.076(10)
O40W O 0.357(2) 0.702(2) 0.9266(18) 0.250 2 i ? d Uani 0.075(10)
O41W O 0.601(2) 0.1236(19) 1.2881(18) 0.250 2 i ? d Uani 0.072(10)
O42W O 0.4000(19) 0.4919(18) 1.0053(18) 0.250 2 i ? d Uani 0.061(8)
O43W O 0.346(3) 0.048(3) 1.027(2) 0.250 2 i ? d Uani 0.095(13)
O44W O 0.107(2) 0.466(2) 0.6630(17) 0.250 2 i ? d Uani 0.071(10)
O45W O 0.3915(14) 0.1966(12) 0.8384(12) 0.500 2 i ? d Uani 0.088(7)
O46W O 0.440(2) 0.553(2) 0.8940(18) 0.250 2 i ? d Uani 0.076(10)
O47W O 0.254(2) 0.643(2) 0.7113(19) 0.250 2 i ? d Uani 0.069(10)
O48W O 0.479(3) -0.111(3) 0.613(2) 0.130 2 i ? d Uani 0.031(11)
O49W O 0.321(4) -0.050(4) 0.971(3) 0.130 2 i ? d Uani 0.067(18)
O50W O 0.269(2) 0.572(2) 0.7576(19) 0.250 2 i ? d Uani 0.086(11)
O51W O 0.542(4) 0.163(4) 0.959(3) 0.130 2 i ? d Uani 0.063(17)
O52W O -0.040(2) -0.407(2) 0.5834(19) 0.250 2 i ? d Uani 0.086(11)
O53W O 0.458(3) 0.092(3) 0.881(2) 0.130 2 i ? d Uani 0.032(11)
O54W O 0.126(3) 0.654(3) 0.512(3) 0.130 2 i ? d Uani 0.041(13)
O55W O 0.498(3) 0.280(2) 1.011(2) 0.250 2 i ? d Uani 0.095(13)
O56W O 0.374(3) 0.137(3) 1.012(2) 0.250 2 i ? d Uani 0.081(11)
O57W O -0.450(2) 0.009(2) 0.405(2) 0.250 2 i ? d Uani 0.086(11)
O58W O 0.405(3) 0.238(3) 1.006(2) 0.130 2 i ? d Uani 0.031(11)
O59W O 0.363(2) 0.103(2) 1.040(2) 0.250 2 i ? d Uani 0.076(10)
O60W O 0.343(2) 0.019(2) 0.7562(18) 0.250 2 i ? d Uani 0.068(10)
O61W O 0.239(5) 0.745(4) 0.598(4) 0.130 2 i ? d Uani 0.072(19)
O62W O 0.295(3) -0.192(3) 0.940(2) 0.130 2 i ? d Uani 0.037(12)
O63W O 0.158(3) -0.276(3) 0.672(3) 0.130 2 i ? d Uani 0.042(13)
O64W O -0.322(4) 0.111(4) 1.005(3) 0.130 2 i ? d Uani 0.057(16)
O65W O 0.303(3) -0.112(3) 0.936(2) 0.130 2 i ? d Uani 0.030(11)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ga1 O406 . . 1.844(5) no
Ga1 O301 . . 1.849(5) no
Ga1 O401 . . 1.852(5) no
Ga1 O404 . . 1.861(5) no
Ga2 O405 . . 1.845(5) no
Ga2 O301 . . 1.851(5) no
Ga2 O403 . . 1.861(5) no
Ga2 O402 . . 1.870(5) no
Ga3 O207 . . 1.919(5) no
Ga3 O201 . . 1.924(5) no
Ga3 O205 . . 1.939(6) no
Ga3 O202 . . 1.944(5) no
Ga3 O405 . 2_557 2.061(5) no
Ga3 O401 . . 2.088(5) no
Ga3 Ga4 . . 3.0070(11) no
Ga3 Ga7 . 2_557 3.0185(12) no
Ga4 O202 . . 1.933(5) no
Ga4 O301 . 2_557 1.947(5) no
Ga4 O203 . . 1.955(6) no
Ga4 O402 . . 1.998(5) no
Ga4 O401 . . 2.008(5) no
Ga4 O34H . . 2.027(5) no
Ga4 Ga5 . . 2.9691(12) no
Ga5 O208 . . 1.928(5) no
Ga5 O203 . . 1.929(5) no
Ga5 O204 . . 1.939(5) no
Ga5 O206 . . 1.967(5) no
Ga5 O406 . 2_557 2.053(5) no
Ga5 O402 . . 2.059(5) no
Ga5 Ga10 . 2_557 3.0159(13) no
Ga6 O213 . . 1.916(6) no
Ga6 O214 . . 1.918(5) no
Ga6 O206 . . 1.949(5) no
Ga6 O205 . 2_557 1.949(6) no
Ga6 O405 . . 2.054(5) no
Ga6 O406 . 2_557 2.085(5) no
Ga7 O216 . . 1.951(6) no
Ga7 O108 . . 1.965(5) no
Ga7 O221 . . 1.966(6) no
Ga7 O214 . . 1.968(6) no
Ga7 O201 . 2_557 1.975(5) no
Ga7 O405 . . 2.049(5) no
Ga7 Ga3 . 2_557 3.0185(12) no
Ga8 O221 . . 1.897(5) no
Ga8 O223 . . 1.954(6) no
Ga8 O220 . . 1.955(5) no
Ga8 O110 . . 1.978(6) no
Ga8 O403 . . 2.046(5) no
Ga8 O33H . . 2.063(6) no
Ga8 Ga13 . . 3.0020(13) no
Ga9 O219 . . 1.918(5) no
Ga9 O222 . . 1.915(6) no
Ga9 O220 . . 1.955(5) no
Ga9 O109 . . 1.977(6) no
Ga9 O33H . . 2.037(5) no
Ga9 O404 . . 2.074(5) no
Ga9 Ga15 . . 2.9915(13) no
Ga10 O219 . . 1.936(5) no
Ga10 O215 . . 1.954(6) no
Ga10 O107 . . 1.966(6) no
Ga10 O213 . 2_557 1.996(5) no
Ga10 O204 . 2_557 2.006(6) no
Ga10 O406 . . 2.036(5) no
Ga10 Ga5 . 2_557 3.0159(13) no
Ga11 O302 . . 1.921(5) no
Ga11 O211 . . 1.933(6) no
Ga11 O209 . . 1.948(6) no
Ga11 O207 . . 1.968(5) no
Ga11 O34H . . 2.032(5) no
Ga11 O401 . . 2.081(5) no
Ga11 Ga12 . . 3.0037(12) no
Ga12 O302 . . 1.891(5) no
Ga12 O210 . . 1.952(5) no
Ga12 O212 . . 1.954(6) no
Ga12 O208 . . 1.966(6) no
Ga12 O34H . . 2.052(5) no
Ga12 O402 . . 2.120(5) no
Ga13 O216 . . 1.907(6) no
Ga13 O210 . . 1.945(5) no
Ga13 O218 . . 1.958(5) no
Ga13 O223 . . 1.988(6) no
Ga13 O106 . . 1.995(5) no
Ga13 O403 . . 2.055(5) no
Ga13 Ga14 . . 2.9921(12) no
Ga14 O302 . . 1.882(5) no
Ga14 O218 . . 1.933(5) no
Ga14 O217 . . 1.963(5) no
Ga14 O403 . . 2.029(5) no
Ga14 O404 . . 2.038(5) no
Ga14 O33H . . 2.091(6) no
Ga14 Ga15 . . 3.0115(12) no
Ga15 O222 . . 1.932(5) no
Ga15 O209 . . 1.932(6) no
Ga15 O105 . . 1.960(6) no
Ga15 O215 . . 1.980(5) no
Ga15 O217 . . 2.003(6) no
Ga15 O404 . . 2.033(5) no
Ga16 O211 . . 1.894(6) no
Ga16 O212 . . 1.924(6) no
Ga16 O103 . . 1.977(6) no
Ga16 O102 . . 2.002(6) no
Ga16 O101 . . 2.003(7) no
Ga16 O104 . . 2.031(6) no
O201 Ga7 . 2_557 1.975(5) no
O204 Ga10 . 2_557 2.006(6) no
O205 Ga6 . 2_557 1.949(6) no
O213 Ga10 . 2_557 1.996(5) no
O301 Ga4 . 2_557 1.947(5) no
O405 Ga3 . 2_557 2.061(5) no
O406 Ga5 . 2_557 2.053(5) no
O406 Ga6 . 2_557 2.085(5) no
O11 C11 . . 1.256(12) no
O12 C12 . . 1.226(10) no
O21 C21 . . 1.225(11) no
O22 C22 . . 1.245(12) no
O31 C31 . . 1.211(11) no
O32 C32 . . 1.249(11) no
O41 C41 . . 1.234(13) no
O42 C42 . . 1.245(11) no
O51 C51 . . 1.264(15) no
O52 C52 . . 1.218(10) no
O61 C61 . . 1.228(12) no
O62 C62 . . 1.207(11) no
O71 C71 . . 1.234(10) no
O72 C72 . . 1.225(11) no
O81 C81 . . 1.205(10) no
O82 C82 . . 1.229(11) no
O91 C91 . . 1.245(10) no
O92 C92 . . 1.251(12) no
N11 C11 . . 1.363(13) no
N11 C36 . 2_666 1.441(13) no
N11 C13 . . 1.469(12) no
N12 C12 . . 1.371(12) no
N12 C35 . 2_666 1.451(13) no
N12 C13 . . 1.459(12) no
N13 C11 . . 1.344(13) no
N13 C15 . . 1.435(13) no
N13 C14 . . 1.436(13) no
N14 C12 . . 1.382(12) no
N14 C16 . . 1.412(13) no
N14 C14 . . 1.436(12) no
N21 C21 . . 1.335(13) no
N21 C23 . . 1.432(12) no
N21 C15 . . 1.476(13) no
N22 C22 . . 1.359(13) no
N22 C16 . . 1.432(12) no
N22 C23 . . 1.491(13) no
N23 C21 . . 1.372(12) no
N23 C24 . . 1.422(13) no
N23 C25 . . 1.469(13) no
N24 C22 . . 1.372(13) no
N24 C26 . . 1.416(13) no
N24 C24 . . 1.464(13) no
N31 C31 . . 1.353(13) no
N31 C25 . . 1.405(13) no
N31 C33 . . 1.465(11) no
N32 C32 . . 1.333(13) no
N32 C33 . . 1.448(12) no
N32 C26 . . 1.488(14) no
N33 C31 . . 1.387(13) no
N33 C34 . . 1.447(12) no
N33 C35 . . 1.447(12) no
N34 C32 . . 1.379(13) no
N34 C36 . . 1.417(13) no
N34 C34 . . 1.438(12) no
N41 C41 . . 1.340(14) no
N41 C66 . 2_556 1.449(14) no
N41 C43 . . 1.452(12) no
N42 C42 . . 1.358(13) no
N42 C65 . 2_556 1.411(14) no
N42 C43 . . 1.441(11) no
N43 C41 . . 1.301(15) no
N43 C45 . . 1.423(15) no
N43 C44 . . 1.456(15) no
N44 C42 . . 1.380(14) no
N44 C46 . . 1.467(14) no
N44 C44 . . 1.461(12) no
N51 C51 . . 1.390(15) no
N51 C53 . . 1.423(14) no
N51 C45 . . 1.436(15) no
N52 C52 . . 1.333(12) no
N52 C46 . . 1.428(13) no
N52 C53 . . 1.447(13) no
N53 C51 . . 1.313(17) no
N53 C55 . . 1.399(15) no
N53 C54 . . 1.447(14) no
N54 C52 . . 1.386(13) no
N54 C54 . . 1.438(13) no
N54 C56 . . 1.465(14) no
N61 C61 . . 1.371(13) no
N61 C55 . . 1.426(14) no
N61 C63 . . 1.510(13) no
N62 C62 . . 1.367(13) no
N62 C56 . . 1.404(14) no
N62 C63 . . 1.457(12) no
N63 C61 . . 1.355(13) no
N63 C65 . . 1.436(13) no
N63 C64 . . 1.461(12) no
N64 C62 . . 1.362(13) no
N64 C64 . . 1.436(13) no
N64 C66 . . 1.448(13) no
N65 C91 . . 1.343(12) no
N65 C94 . . 1.451(12) no
N65 C95 . . 1.459(13) no
N71 C71 . . 1.344(12) no
N71 C96 . 2_567 1.445(12) no
N71 C73 . . 1.474(11) no
N72 C72 . . 1.376(13) no
N72 C73 . . 1.415(11) no
N72 C95 . 2_567 1.435(13) no
N73 C71 . . 1.377(11) no
N73 C74 . . 1.411(11) no
N73 C75 . . 1.432(12) no
N74 C72 . . 1.372(12) no
N74 C74 . . 1.430(11) no
N74 C76 . . 1.439(11) no
N81 C81 . . 1.389(12) no
N81 C75 . . 1.452(12) no
N81 C83 . . 1.451(11) no
N82 C82 . . 1.364(12) no
N82 C83 . . 1.454(12) no
N82 C76 . . 1.461(12) no
N83 C81 . . 1.365(12) no
N83 C85 . . 1.408(12) no
N83 C84 . . 1.500(11) no
N84 C82 . . 1.361(12) no
N84 C84 . . 1.410(11) no
N84 C86 . . 1.462(12) no
N86 C92 . . 1.356(13) no
N86 C94 . . 1.417(12) no
N86 C96 . . 1.426(12) no
N91 C91 . . 1.355(12) no
N91 C93 . . 1.462(11) no
N91 C85 . . 1.463(12) no
N92 C92 . . 1.350(13) no
N92 C86 . . 1.412(12) no
N92 C93 . . 1.457(12) no
C13 C14 . . 1.540(15) no
C23 C24 . . 1.558(15) no
C33 C34 . . 1.532(14) no
C35 N12 . 2_666 1.451(13) no
C36 N11 . 2_666 1.441(13) no
C43 C44 . . 1.556(16) no
C53 C54 . . 1.547(18) no
C63 C64 . . 1.539(16) no
C65 N42 . 2_556 1.411(14) no
C66 N41 . 2_556 1.449(14) no
C73 C74 . . 1.577(13) no
C83 C84 . . 1.514(14) no
C93 C94 . . 1.560(14) no
C95 N72 . 2_567 1.435(13) no
C96 N71 . 2_567 1.445(12) no
C1 C3 . 2_666 1.294(16) no
C1 C2 . . 1.324(16) no
C2 C3 . . 1.424(16) no
C3 C1 . 2_666 1.294(16) no
C4 C5 . . 1.39(2) no
C4 C6 . 2_556 1.394(19) no
C5 C6 . . 1.32(2) no
C6 C4 . 2_556 1.394(19) no
C7 C9 . 2_567 1.28(2) no
C7 C8 . . 1.44(3) no
C8 C9 . . 1.35(3) no
C9 C7 . 2_567 1.28(2) no
N1N O11N . . 1.225(9) no
N1N O12N . . 1.226(9) no
N1N O13N . . 1.260(8) no
N2N O23N . . 1.12(2) no
N2N O21N . . 1.16(2) no
N2N O22N . . 1.24(2) no
N3N O33N . . 1.19(2) no
N3N O31N . . 1.24(2) no
N3N O32N . . 1.35(3) no
N4N O42N . . 1.218(9) no
N4N O43N . . 1.251(9) no
N4N O41N . . 1.266(9) no
N5N O53N . . 1.144(17) no
N5N O52N . . 1.178(19) no
N5N O51N . . 1.177(18) no
O3W O40W . . 1.28(5) no
O4W O47W . . 0.99(4) no
O4W O50W . . 1.44(5) no
O5W O61W . . 1.33(7) no
O10W O45W . . 0.89(3) no
O14W O56W . . 1.00(4) no
O14W O58W . . 1.11(5) no
O16W O60W . . 0.93(3) no
O21W O63W . . 1.23(5) no
O23W O63W . 1_565 1.52(6) no
O24W O48W . . 1.17(5) no
O32W O33W . . 1.32(4) no
O34W O35W . . 1.06(6) no
O34W O42W . . 1.55(7) no
O34W O36W . 2_667 1.62(7) no
O35W O42W . . 1.21(3) no
O36W O42W . 2_667 1.36(4) no
O36W O34W . 2_667 1.62(7) no
O37W O42W . . 1.39(4) no
O39W O64W . . 1.76(7) no
O39W O43W . 2_557 1.66(6) no
O42W O36W . 2_667 1.36(4) no
O43W O59W . . 1.02(5) no
O43W O39W . 2_557 1.66(6) no
O43W O64W . 2_557 3.04(8) no
O49W O64W . 2_557 1.57(9) no
O49W O65W . . 1.17(7) no
O55W O58W . . 1.59(6) no
O56W O59W . . 1.12(5) no
O62W O65W . . 1.68(7) no
O63W O23W . 1_545 1.52(6) no
O64W O49W . 2_557 1.57(9) no
O64W O65W . 2_557 1.33(7) no
O64W O43W . 2_557 3.04(8) no
O65W O64W . 2_557 1.33(8) no
|
1101148.cif | #------------------------------------------------------------------------------
#$Date: 2018-06-09 17:28:21 +0300 (Sat, 09 Jun 2018) $
#$Revision: 208232 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/11/1101148.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101148
loop_
_publ_author_name
'Li Wu'
'Xia Long Chen'
'Yan Ping Xu'
'Yan Ping Sun'
_publ_contact_author_address
;
Beijing National Laboratory for Condensed Matter Physics
Institute of Physics
Chinese Academy of Sciences
P.O.Box 603, Beijing 100080
People's Republic of China
;
_publ_contact_author_email xlchen@aphy.iphy.ac.cn
_publ_contact_author_fax 86(10)82649531
_publ_contact_author_name 'Professor Xiaolong Chen'
_publ_contact_author_phone 86(10)82649039
_publ_section_title
;
Structure Determination and Relative Properties of Novel Non-centrosymmetric
Borates MM'~4~(BO~3~)~3~ (M=Na, M'=Ca and M=K, M'=Ca, Sr)
;
_journal_name_full 'Inorganic Chemistry'
_journal_page_first 3042
_journal_page_last 3047
_journal_paper_doi 10.1021/ic051494+
_journal_volume 45
_journal_year 2006
_chemical_formula_iupac 'Na Ca4 (B O3)3'
_chemical_formula_moiety 'B3 Na O9 Ca4'
_chemical_formula_structural 'Ca4 Na (B O3)3'
_chemical_formula_sum 'B3 Ca4 Na O9'
_chemical_formula_weight 359.73
_space_group_crystal_system orthorhombic
_space_group_IT_number 40
_space_group_name_Hall 'A 2 -2a'
_space_group_name_H-M_alt 'A m a 2'
_cell_angle_alpha 90.00
_cell_angle_beta 90.00
_cell_angle_gamma 90.00
_cell_formula_units_Z 4
_cell_length_a 10.68004(11)
_cell_length_b 11.28574(11)
_cell_length_c 6.48521(6)
_cell_measurement_temperature 295
_cell_volume 781.68(2)
_diffrn_ambient_temperature 295
_cod_depositor_comments
;
Updating space group information.
Antanas Vaitkus,
2018-06-10
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
;
_cod_original_sg_symbol_Hall 'A a -2a'
_cod_original_formula_sum 'B3 Na O9 Ca4'
_cod_database_code 1101148
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y,z
3 x+1/2,-y,z
4 -x,-y,z
5 x,y+1/2,z+1/2
6 -x+1/2,y+1/2,z+1/2
7 x+1/2,-y+1/2,z+1/2
8 -x,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_type_symbol
Ca1 .2500 .3516(3) .0567(8) .0095(10) Uiso 1 Ca
Ca2 -.0281(2) .2149(2) .9244(7) .0078(5) Uiso 1 Ca
Ca3 .0000 .0000 .2829 .0139(10) Uiso 1 Ca
Na .2500 .5787(7) .3510(13) .038(3) Uiso 1 Na
O1 .2500 .3582(9) .4296(20) .013(3) Uiso 1 O
O2 .2500 .5490(11) .9287(23) .031(4) Uiso 1 O
O3 .1368(9) .6683(7) .6764(13) .014(2) Uiso 1 O
O4 .0322(6) .3972(7) .1033(17) .013(2) Uiso 1 O
O5 .8593(9) .1955(6) .2380(15) .001(2) Uiso 1 O
O6 .0000 .5000 .412(2) .016(4) Uiso 1 O
B1 .2500 .617(2) .759(4) .027(7) Uiso 1 B
B2 .2500 .329(2) .624(3) .002(5) Uiso 1 B
B3 .0000 .5000 .203(3) .005(5) Uiso 1 B
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ca1 O1 . 2.419(14) yes
Ca1 O2 1_554 2.377(13) yes
Ca1 O3 5_544 2.519(9) yes
Ca1 O3 6_544 2.519(9) yes
Ca1 O4 . 2.401(7) yes
Ca1 O4 2_555 2.401(7) yes
Ca1 O5 7_454 2.433(11) yes
Ca1 O5 8_654 2.433(11) yes
Ca2 O1 7_455 2.509(4) yes
Ca2 O3 4_565 2.381(9) yes
Ca2 O3 5_545 2.459(9) yes
Ca2 O4 1_556 2.449(9) yes
Ca2 O4 8_555 2.437(11) yes
Ca2 O5 1_456 2.373(10) yes
Ca2 O5 8_655 2.394(9) yes
Ca2 O6 5_545 2.445(3) yes
Ca3 O2 5_544 2.886(5) yes
Ca3 O2 7_454 2.886(5) yes
Ca3 O3 5_544 2.494(9) yes
Ca3 O3 8_554 2.494(9) yes
Ca3 O4 5_545 2.404(10) yes
Ca3 O4 8_555 2.404(10) yes
Ca3 O5 1_455 2.685(8) yes
Ca3 O5 4_655 2.685(8) yes
Ca3 O6 5_544 2.408(16) yes
Na O1 . 2.541(13) yes
Na O2 1_554 2.760(17) yes
Na O3 . 2.634(11) yes
Na O3 2_555 2.634(11) yes
Na O5 3_465 2.897(10) yes
Na O5 4_665 2.897(10) yes
Na O6 . 2.841(3) yes
Na O6 2_555 2.841(3) yes
B1 O2 . 1.34(3) yes
B1 O3 . 1.445(18) yes
B1 O3 2_555 1.445(18) yes
B2 O1 . 1.30(2) yes
B2 O5 7_455 1.410(15) yes
B2 O5 8_655 1.410(15) yes
B3 O4 . 1.371(13) yes
B3 O4 4_565 1.371(13) yes
B3 O6 . 1.35(3) yes
|
1101149.cif | #------------------------------------------------------------------------------
#$Date: 2018-06-09 17:28:21 +0300 (Sat, 09 Jun 2018) $
#$Revision: 208232 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/11/1101149.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101149
loop_
_publ_author_name
'Li Wu'
'Xia Long Chen'
'Yan Ping Xu'
'Yan Ping Sun'
_publ_contact_author_address
;
Beijing National Laboratory for Condensed Matter Physics
Institute of Physics
Chinese Academy of Sciences
P.O.Box 603, Beijing 100080
People's Republic of China
;
_publ_contact_author_email xlchen@aphy.iphy.ac.cn
_publ_contact_author_fax 86(10)82649531
_publ_contact_author_name 'Professor Xiaolong Chen'
_publ_contact_author_phone 86(10)82649039
_publ_section_title
;
Structure Determination and Relative Properties of Novel Noncentrosymmetric
Borates MM'~4~(BO~3~)~3~ (M = Na, M' = Ca and M = K, M' = Ca, Sr)
;
_journal_name_full 'Inorganic Chemistry'
_journal_page_first 3042
_journal_page_last 3047
_journal_paper_doi 10.1021/ic051494+
_journal_volume 45
_journal_year 2006
_chemical_formula_iupac 'K Ca4 (B O3)3'
_chemical_formula_moiety 'B3 K O9 Ca4'
_chemical_formula_structural 'Ca4 K (B O3)3'
_chemical_formula_sum 'B3 Ca4 K O9'
_chemical_formula_weight 375.85
_space_group_crystal_system orthorhombic
_space_group_IT_number 40
_space_group_name_Hall 'A 2 -2a'
_space_group_name_H-M_alt 'A m a 2'
_cell_angle_alpha 90.00
_cell_angle_beta 90.00
_cell_angle_gamma 90.00
_cell_formula_units_Z 4
_cell_length_a 10.63455(10)
_cell_length_b 11.51705(11)
_cell_length_c 6.51942(6)
_cell_measurement_temperature 295
_cell_volume 798.49(2)
_diffrn_ambient_temperature 295
_exptl_crystal_density_diffrn 3.161
_pd_proc_ls_prof_R_factor 0.0878
_pd_proc_ls_prof_wR_factor 0.0136
_refine_ls_R_I_factor 0.0693
_cod_depositor_comments
;
Updating space group information.
Antanas Vaitkus,
2018-06-10
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
;
_cod_original_sg_symbol_Hall 'A a -2a'
_cod_original_formula_sum 'B3 K O9 Ca4'
_cod_database_code 1101149
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y,z
3 x+1/2,-y,z
4 -x,-y,z
5 x,y+1/2,z+1/2
6 -x+1/2,y+1/2,z+1/2
7 x+1/2,-y+1/2,z+1/2
8 -x,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_type_symbol
Ca1 .2500 .3476(3) .0578(8) .0089(11) Uiso 1 Ca
Ca2 -.0283(2) .2139(2) .9256(6) .0134(7) Uiso 1 Ca
Ca3 .0000 .0000 .2829 .0190(10) Uiso 1 Ca
K .2500 .5803(3) .3144(9) .0215(13) Uiso 1 K
O1 .2500 .3554(8) .4283(19) .013(4) Uiso 1 O
O2 .2500 .5488(8) .8976(22) .027(4) Uiso 1 O
O3 .1359(7) .6708(6) .6769(11) .024(2) Uiso 1 O
O4 .0307(6) .4021(6) .1027(16) .002(2) Uiso 1 O
O5 .8602(6) .1978(6) .2397(11) .002(2) Uiso 1 O
O6 .0000 .5000 .417(2) .003(3) Uiso 1 O
B1 .2500 .619(3) .735(4) .039(8) Uiso 1 B
B2 .2500 .323(2) .625(3) .004(5) Uiso 1 B
B3 .0000 .5000 .209(4) .024(8) Uiso 1 B
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ca1 O1 . 2.417(13) yes
Ca1 O2 1_554 2.542(11) yes
Ca1 O3 5_544 2.494(8) yes
Ca1 O3 6_544 2.494(8) yes
Ca1 O4 . 2.433(6) yes
Ca1 O4 2_555 2.433(6) yes
Ca1 O5 7_454 2.439(8) yes
Ca1 O5 8_654 2.439(8) yes
Ca2 O1 7_455 2.489(4) yes
Ca2 O3 4_565 2.388(8) yes
Ca2 O3 5_545 2.446(8) yes
Ca2 O4 1_556 2.535(8) yes
Ca2 O4 8_555 2.493(10) yes
Ca2 O5 1_456 2.373(8) yes
Ca2 O5 8_655 2.388(7) yes
Ca2 O6 5_545 2.482(2) yes
Ca3 O2 5_544 2.818(4) yes
Ca3 O2 7_454 2.818(4) yes
Ca3 O3 5_544 2.537(7) yes
Ca3 O3 8_554 2.537(7) yes
Ca3 O4 5_545 2.393(9) yes
Ca3 O4 8_555 2.393(9) yes
Ca3 O5 1_455 2.735(7) yes
Ca3 O5 4_655 2.735(7) yes
Ca3 O6 5_544 2.384(13) yes
K O1 . 2.694(10) yes
K O2 1_554 2.741(15) yes
K O3 . 2.854(9) yes
K O3 2_555 2.854(9) yes
K O5 3_465 2.853(8) yes
K O5 4_665 2.853(8) yes
K O6 . 2.894(4) yes
K O6 2_555 2.894(4) yes
B1 O2 . 1.33(3) yes
B1 O3 . 1.403(17) yes
B1 O3 2_555 1.403(17) yes
B2 O1 . 1.34(2) yes
B2 O5 7_455 1.409(14) yes
B2 O5 8_655 1.409(14) yes
B3 O4 . 1.363(15) yes
B3 O4 4_565 1.363(15) yes
B3 O6 . 1.36(3) yes
|
1101150.cif | #------------------------------------------------------------------------------
#$Date: 2018-06-09 17:28:21 +0300 (Sat, 09 Jun 2018) $
#$Revision: 208232 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/11/1101150.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101150
loop_
_publ_author_name
'Li Wu'
'Xia Long Chen'
'Yan Ping Xu'
'Yan Ping Sun'
_publ_contact_author_address
;
Beijing National Laboratory for Condensed Matter Physics
Institute of Physics
Chinese Academy of Sciences
P.O.Box 603, Beijing 100080
People's Republic of China
;
_publ_contact_author_email xlchen@aphy.iphy.ac.cn
_publ_contact_author_fax 86(10)82649531
_publ_contact_author_name 'Professor Xiaolong Chen'
_publ_contact_author_phone 86(10)82649039
_publ_section_title
;
Structure Determination and Relative Properties of Novel Noncentrosymmetric
Borates MM'~4~(BO~3~)~3~ (M = Na, N = Ca and M = K, M' = Ca, Sr)
;
_journal_name_full 'Inorganic Chemistry'
_journal_page_first 3042
_journal_page_last 3047
_journal_paper_doi 10.1021/ic051494+
_journal_volume 45
_journal_year 2006
_chemical_formula_iupac 'K Sr4 (B O3)3'
_chemical_formula_moiety 'B3 Sr4 K O9'
_chemical_formula_structural 'Sr4 K (B O3)3'
_chemical_formula_sum 'B3 K O9 Sr4'
_chemical_formula_weight 566.01
_space_group_crystal_system orthorhombic
_space_group_IT_number 40
_space_group_name_Hall 'A 2 -2a'
_space_group_name_H-M_alt 'A m a 2'
_cell_angle_alpha 90.00
_cell_angle_beta 90.00
_cell_angle_gamma 90.00
_cell_formula_units_Z 4
_cell_length_a 11.03843(8)
_cell_length_b 11.98974(9)
_cell_length_c 6.88446(5)
_cell_measurement_temperature 295
_cell_volume 911.14(2)
_diffrn_ambient_temperature 295
_pd_proc_ls_prof_R_factor 0.0712
_pd_proc_ls_prof_wR_factor 0.0959
_refine_ls_R_I_factor 0.0570
_cod_depositor_comments
;
Updating space group information.
Antanas Vaitkus,
2018-06-10
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
;
_cod_original_sg_symbol_Hall 'A a -2a'
_cod_original_formula_sum 'B3 Sr4 K O9'
_cod_database_code 1101150
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y,z
3 x+1/2,-y,z
4 -x,-y,z
5 x,y+1/2,z+1/2
6 -x+1/2,y+1/2,z+1/2
7 x+1/2,-y+1/2,z+1/2
8 -x,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_type_symbol
Sr1 .2500 .3551(2) .0623(5) .0080(5) Uiso 1 Sr
Sr2 -.0293(1) .2148(1) .9297(4) .0082(3) Uiso 1 Sr
Sr3 .0000 .0000 .2829 .0107(5) Uiso 1 Sr
K .2500 .5844(5) .3305(9) .016(1) Uiso 1 K
O1 .2500 .3475(11) .4541(25) .004(4) Uiso 1 O
O2 .2500 .5713(16) .912(3) .041(3) Uiso 1 O
O3 .1360(10) .6727(9) .6668(14) .005(3) Uiso 1 O
O4 .0302(7) .4017(9) .1092(16) .003(2) Uiso 1 O
O5 .8584(11) .1982(8) .2406(17) .005(3) Uiso 1 O
O6 .0000 .5000 .410(3) .010(4) Uiso 1 O
B1 .2500 .643(2) .751(4) .001(6) Uiso 1 B
B2 .2500 .328(2) .650(4) .004(6) Uiso 1 B
B3 .0000 .5000 .210(5) .015(7) Uiso 1 B
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sr1 O1 . 2.699(18) yes
Sr1 O2 1_554 2.789(19) yes
Sr1 O3 5_544 2.624(11) yes
Sr1 O3 6_544 2.624(11) yes
Sr1 O4 . 2.511(8) yes
Sr1 O4 2_555 2.511(8) yes
Sr1 O5 7_454 2.597(12) yes
Sr1 O5 8_654 2.597(12) yes
Sr2 O1 7_455 2.553(4) yes
Sr2 O3 4_565 2.546(10) yes
Sr2 O3 5_545 2.500(11) yes
Sr2 O4 1_556 2.643(11) yes
Sr2 O4 8_555 2.612(11) yes
Sr2 O5 1_456 2.481(12) yes
Sr2 O5 8_655 2.518(11) yes
Sr2 O6 5_545 2.599(2) yes
Sr3 O2 5_544 3.023(8) yes
Sr3 O2 7_454 3.023(8) yes
Sr3 O3 5_544 2.679(11) yes
Sr3 O3 8_554 2.679(11) yes
Sr3 O4 5_545 2.558(11) yes
Sr3 O4 8_555 2.558(11) yes
Sr3 O5 1_455 2.859(11) yes
Sr3 O5 4_655 2.859(11) yes
Sr3 O6 5_544 2.564(20) yes
K O1 . 2.966(15) yes
K O2 1_554 2.883(23) yes
K O3 . 2.839(11) yes
K O3 2_555 2.839(11) yes
K O5 3_465 2.933(12) yes
K O5 4_665 2.933(12) yes
K O6 . 2.990(4) yes
K O6 2_555 2.990(4) yes
B1 O2 . 1.40(3) yes
B1 O3 . 1.432(17) yes
B1 O3 2_555 1.432(17) yes
B2 O1 . 1.37(3) yes
B2 O5 7_455 1.385(19) yes
B2 O5 8_655 1.385(19) yes
B3 O4 . 1.406(20) yes
B3 O4 4_565 1.406(20) yes
B3 O6 . 1.38(4) yes
|
1101151.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/11/1101151.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101151
loop_
_publ_author_name
'Yangguang Li'
'Wolfgang Wernsdorfer'
'Rodolphe Clerac'
'Ian J. Hewitt'
'Christopher E. Anson'
'Annie K. Powell'
_publ_section_title
;
New Valence-Sandwich [MnII4MnIII4MnII4] Aggregate Showing
Single-Molecule Magnet Behavior
;
_journal_issue 6
_journal_name_full 'Inorganic Chemistry'
_journal_page_first 2376
_journal_page_last 2378
_journal_paper_doi 10.1021/ic051819m
_journal_volume 45
_journal_year 2006
_chemical_formula_sum 'C44 H88 Mn12 O42'
_chemical_formula_weight 1948.42
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-P 2yn'
_symmetry_space_group_name_H-M 'P 1 21/n 1'
_cell_angle_alpha 90.00
_cell_angle_beta 96.596(2)
_cell_angle_gamma 90.00
_cell_formula_units_Z 2
_cell_length_a 11.8465(12)
_cell_length_b 14.2914(14)
_cell_length_c 20.564(2)
_cell_measurement_temperature 100(2)
_cell_volume 3458.5(6)
_diffrn_ambient_temperature 100(2)
_exptl_crystal_density_diffrn 1.871
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_database_code 1101151
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.60171(3) 0.50565(3) 0.470200(18) 0.01334(10) Uani 1 1 d . . .
Mn2 Mn 0.59909(3) 0.60050(3) 0.607254(19) 0.01302(10) Uani 1 1 d . . .
Mn3 Mn 0.59162(3) 0.72271(3) 0.47112(2) 0.01556(10) Uani 1 1 d . . .
Mn4 Mn 0.59265(3) 0.82771(3) 0.606285(19) 0.01613(10) Uani 1 1 d . . .
Mn5 Mn 0.35226(3) 0.71590(3) 0.54340(2) 0.01628(10) Uani 1 1 d . . .
Mn6 Mn 0.34965(3) 0.61180(3) 0.362936(19) 0.01510(10) Uani 1 1 d . . .
O1 O 0.50074(15) 0.58950(12) 0.50757(9) 0.0141(4) Uani 1 1 d . . .
O2 O 0.47722(15) 0.80625(12) 0.51874(9) 0.0167(4) Uani 1 1 d . . .
C2 C 0.4338(3) 0.8875(2) 0.48286(16) 0.0296(7) Uani 1 1 d . . .
H2A H 0.3715 0.8690 0.4498 0.044 Uiso 1 1 calc R . .
H2B H 0.4946 0.9164 0.4612 0.044 Uiso 1 1 calc R . .
H2C H 0.4056 0.9326 0.5131 0.044 Uiso 1 1 calc R . .
C3 C 0.8469(2) 0.61218(17) 0.54537(13) 0.0168(5) Uani 1 1 d . . .
C4 C 0.8016(2) 0.69605(18) 0.58014(13) 0.0166(5) Uani 1 1 d . . .
H4A H 0.8307 0.6930 0.6272 0.020 Uiso 1 1 calc R . .
H4B H 0.8316 0.7540 0.5621 0.020 Uiso 1 1 calc R . .
O3 O 0.68006(15) 0.70153(12) 0.57404(9) 0.0150(4) Uani 1 1 d . . .
C5 C 0.8150(2) 0.52070(17) 0.57653(13) 0.0162(5) Uani 1 1 d . . .
H5A H 0.8481 0.4681 0.5537 0.019 Uiso 1 1 calc R . .
H5B H 0.8493 0.5197 0.6227 0.019 Uiso 1 1 calc R . .
O4 O 0.69510(14) 0.50614(12) 0.57458(9) 0.0146(4) Uani 1 1 d . . .
C6 C 0.8124(2) 0.61311(18) 0.47179(13) 0.0177(5) Uani 1 1 d . . .
H6A H 0.8430 0.6707 0.4536 0.021 Uiso 1 1 calc R . .
H6B H 0.8490 0.5592 0.4524 0.021 Uiso 1 1 calc R . .
O5 O 0.69354(15) 0.60914(12) 0.45129(9) 0.0152(4) Uani 1 1 d . . .
C7 C 0.9767(2) 0.61905(19) 0.55638(14) 0.0205(6) Uani 1 1 d . . .
H7A H 1.0009 0.6786 0.5389 0.031 Uiso 1 1 calc R . .
H7B H 1.0100 0.5672 0.5339 0.031 Uiso 1 1 calc R . .
H7C H 1.0022 0.6157 0.6034 0.031 Uiso 1 1 calc R . .
C8 C 0.3729(2) 0.58241(18) 0.68699(13) 0.0160(5) Uani 1 1 d . . .
C9 C 0.4366(2) 0.67572(18) 0.68614(12) 0.0162(5) Uani 1 1 d . . .
H9A H 0.3822 0.7272 0.6907 0.019 Uiso 1 1 calc R . .
H9B H 0.4950 0.6780 0.7246 0.019 Uiso 1 1 calc R . .
O6 O 0.49072(15) 0.69164(12) 0.62845(9) 0.0151(4) Uani 1 1 d . . .
C10 C 0.4518(2) 0.49920(18) 0.68639(13) 0.0165(5) Uani 1 1 d . . .
H10A H 0.5075 0.5014 0.7261 0.020 Uiso 1 1 calc R . .
H10B H 0.4067 0.4412 0.6885 0.020 Uiso 1 1 calc R . .
O7 O 0.51209(15) 0.49495(12) 0.63001(9) 0.0149(4) Uani 1 1 d . . .
C11 C 0.2747(2) 0.57428(19) 0.63232(12) 0.0180(5) Uani 1 1 d . . .
H11A H 0.2373 0.5130 0.6364 0.022 Uiso 1 1 calc R . .
H11B H 0.2182 0.6234 0.6389 0.022 Uiso 1 1 calc R . .
O8 O 0.30499(15) 0.58250(12) 0.56753(9) 0.0154(4) Uani 1 1 d . . .
C12 C 0.3221(2) 0.5792(2) 0.75203(13) 0.0217(6) Uani 1 1 d . . .
H12A H 0.2817 0.5199 0.7554 0.033 Uiso 1 1 calc R . .
H12B H 0.2689 0.6314 0.7540 0.033 Uiso 1 1 calc R . .
H12C H 0.3831 0.5843 0.7883 0.033 Uiso 1 1 calc R . .
O9 O 0.70411(17) 0.83399(13) 0.46119(10) 0.0224(4) Uani 1 1 d . . .
O10 O 0.70154(17) 0.91088(13) 0.55539(10) 0.0215(4) Uani 1 1 d . . .
C13 C 0.7366(2) 0.89743(18) 0.50088(15) 0.0220(6) Uani 1 1 d . . .
C14 C 0.8287(3) 0.9608(2) 0.48166(17) 0.0348(7) Uani 1 1 d . . .
H14A H 0.8385 1.0138 0.5121 0.052 Uiso 1 1 calc R . .
H14B H 0.8074 0.9841 0.4371 0.052 Uiso 1 1 calc R . .
H14C H 0.9001 0.9259 0.4833 0.052 Uiso 1 1 calc R . .
O11 O 0.69680(16) 0.61242(12) 0.70223(9) 0.0182(4) Uani 1 1 d . . .
O12 O 0.72557(16) 0.46186(12) 0.72334(9) 0.0194(4) Uani 1 1 d . . .
C15 C 0.7307(2) 0.54657(18) 0.73977(13) 0.0177(5) Uani 1 1 d . . .
C16 C 0.7800(3) 0.5691(2) 0.80812(14) 0.0292(7) Uani 1 1 d . . .
H16A H 0.7461 0.5282 0.8389 0.044 Uiso 1 1 calc R . .
H16B H 0.7637 0.6346 0.8178 0.044 Uiso 1 1 calc R . .
H16C H 0.8624 0.5594 0.8125 0.044 Uiso 1 1 calc R . .
O13 O 0.48960(16) 0.71478(12) 0.38153(9) 0.0195(4) Uani 1 1 d . . .
O14 O 0.41142(18) 0.70866(15) 0.28163(10) 0.0284(5) Uani 1 1 d . . .
C17 C 0.4840(2) 0.74220(19) 0.32248(14) 0.0212(6) Uani 1 1 d . . .
C18 C 0.5690(3) 0.8123(3) 0.30527(17) 0.0412(9) Uani 1 1 d . . .
H18A H 0.6432 0.7820 0.3054 0.062 Uiso 1 1 calc R . .
H18B H 0.5747 0.8631 0.3375 0.062 Uiso 1 1 calc R . .
H18C H 0.5449 0.8378 0.2616 0.062 Uiso 1 1 calc R . .
O15 O 0.27787(16) 0.70196(13) 0.44513(9) 0.0191(4) Uani 1 1 d . . .
O16 O 0.18219(16) 0.68764(14) 0.34943(10) 0.0225(4) Uani 1 1 d . . .
C19 C 0.1915(2) 0.72195(17) 0.40543(14) 0.0175(5) Uani 1 1 d . . .
C20 C 0.1037(3) 0.7876(2) 0.42531(15) 0.0276(6) Uani 1 1 d . . .
H20A H 0.1098 0.8478 0.4031 0.041 Uiso 1 1 calc R . .
H20B H 0.1157 0.7970 0.4728 0.041 Uiso 1 1 calc R . .
H20C H 0.0279 0.7611 0.4130 0.041 Uiso 1 1 calc R . .
O17 O 0.21961(18) 0.78496(13) 0.57926(11) 0.0254(4) Uani 1 1 d . . .
O18 O 0.26979(19) 0.89392(18) 0.65269(13) 0.0436(7) Uani 1 1 d . . .
C21 C 0.1990(2) 0.8438(2) 0.62159(14) 0.0234(6) Uani 1 1 d . . .
C22 C 0.0764(3) 0.8529(2) 0.63425(18) 0.0347(8) Uani 1 1 d . . .
H22A H 0.0557 0.7996 0.6605 0.052 Uiso 1 1 calc R . .
H22B H 0.0275 0.8539 0.5924 0.052 Uiso 1 1 calc R . .
H22C H 0.0664 0.9112 0.6581 0.052 Uiso 1 1 calc R . .
O19 O 0.69602(19) 0.81478(15) 0.69676(11) 0.0240(4) Uani 1 1 d D . .
H191 H 0.714(3) 0.769(3) 0.7078(19) 0.036 Uiso 1 1 d . . .
H192 H 0.728(3) 0.854(2) 0.7184(17) 0.036 Uiso 1 1 d D . .
O20 O 0.48570(18) 0.92077(15) 0.65002(10) 0.0228(4) Uani 1 1 d . . .
H201 H 0.490(3) 0.920(3) 0.6897(19) 0.034 Uiso 1 1 d . . .
H202 H 0.412(3) 0.906(2) 0.6446(18) 0.034 Uiso 1 1 d . . .
O31A O 0.5238(14) 0.9274(12) 0.7783(9) 0.033(2) Uani 0.58 1 d PDU A 1
H31A H 0.567(3) 0.885(3) 0.7968(19) 0.045 Uiso 0.58 1 d PD B 1
C31A C 0.4317(7) 0.8909(5) 0.8069(4) 0.0345(15) Uiso 0.58 1 d P A 1
H31C H 0.4339 0.9141 0.8519 0.052 Uiso 0.58 1 calc PR A 1
H31D H 0.4361 0.8224 0.8074 0.052 Uiso 0.58 1 calc PR A 1
H31E H 0.3606 0.9106 0.7815 0.052 Uiso 0.58 1 calc PR A 1
O31B O 0.5023(17) 0.9095(18) 0.7832(13) 0.038(4) Uani 0.42 1 d PDU C 2
H31B H 0.567(3) 0.885(3) 0.7968(19) 0.045 Uiso 0.42 1 d PD D 2
C31B C 0.4080(7) 0.8627(6) 0.8044(4) 0.0288(19) Uiso 0.42 1 d P C 2
H31F H 0.3961 0.8849 0.8482 0.043 Uiso 0.42 1 calc PR C 2
H31G H 0.4226 0.7952 0.8059 0.043 Uiso 0.42 1 calc PR C 2
H31H H 0.3401 0.8755 0.7739 0.043 Uiso 0.42 1 calc PR C 2
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mn1 0.01106(19) 0.01421(18) 0.01510(19) -0.00067(15) 0.00301(15) -0.00072(14)
Mn2 0.01093(19) 0.01360(18) 0.01472(19) 0.00009(14) 0.00232(15) 0.00002(13)
Mn3 0.0151(2) 0.01579(19) 0.0158(2) 0.00002(15) 0.00173(15) 0.00001(14)
Mn4 0.0151(2) 0.01569(19) 0.0172(2) -0.00152(15) -0.00010(15) 0.00044(15)
Mn5 0.0149(2) 0.01637(19) 0.0172(2) 0.00004(15) 0.00038(15) -0.00063(14)
Mn6 0.0137(2) 0.01506(18) 0.0165(2) 0.00042(15) 0.00199(15) 0.00019(14)
O1 0.0115(8) 0.0155(8) 0.0149(9) -0.0004(7) 0.0004(7) -0.0012(7)
O2 0.0169(9) 0.0159(8) 0.0168(9) 0.0015(7) -0.0004(7) 0.0010(7)
C2 0.0301(17) 0.0268(14) 0.0312(16) 0.0029(13) 0.0000(13) 0.0030(12)
C3 0.0123(13) 0.0162(11) 0.0224(13) -0.0011(10) 0.0037(10) -0.0019(9)
C4 0.0111(12) 0.0180(11) 0.0203(13) -0.0013(10) 0.0007(10) -0.0001(9)
O3 0.0105(9) 0.0163(8) 0.0184(9) 0.0005(7) 0.0023(7) -0.0008(7)
C5 0.0101(12) 0.0170(11) 0.0213(13) 0.0009(10) 0.0007(10) -0.0013(9)
O4 0.0096(8) 0.0164(8) 0.0182(9) -0.0006(7) 0.0031(7) 0.0004(7)
C6 0.0129(13) 0.0190(12) 0.0218(13) -0.0006(11) 0.0045(10) -0.0020(10)
O5 0.0107(9) 0.0165(8) 0.0188(9) -0.0003(7) 0.0027(7) -0.0020(7)
C7 0.0143(13) 0.0215(12) 0.0259(14) -0.0021(11) 0.0029(11) -0.0009(10)
C8 0.0142(13) 0.0189(12) 0.0154(12) -0.0005(10) 0.0040(10) 0.0013(10)
C9 0.0150(12) 0.0210(12) 0.0131(12) -0.0021(10) 0.0038(10) 0.0008(10)
O6 0.0145(9) 0.0167(8) 0.0143(9) -0.0014(7) 0.0031(7) 0.0006(7)
C10 0.0175(13) 0.0177(12) 0.0151(12) 0.0020(10) 0.0058(10) 0.0021(10)
O7 0.0137(9) 0.0175(8) 0.0143(8) 0.0004(7) 0.0050(7) -0.0002(7)
C11 0.0156(13) 0.0225(12) 0.0164(12) -0.0013(11) 0.0051(10) -0.0001(10)
O8 0.0129(9) 0.0166(8) 0.0172(9) -0.0006(7) 0.0035(7) 0.0006(7)
C12 0.0219(14) 0.0266(13) 0.0176(13) -0.0006(11) 0.0069(11) 0.0013(11)
O9 0.0233(10) 0.0211(9) 0.0230(10) 0.0014(8) 0.0038(8) -0.0035(8)
O10 0.0212(10) 0.0194(9) 0.0235(10) -0.0001(8) 0.0014(8) -0.0023(8)
C13 0.0205(14) 0.0182(12) 0.0276(15) 0.0054(11) 0.0032(12) 0.0004(10)
C14 0.0358(18) 0.0315(16) 0.0387(18) -0.0016(15) 0.0113(15) -0.0130(14)
O11 0.0170(9) 0.0182(9) 0.0188(9) 0.0001(7) -0.0008(7) -0.0002(7)
O12 0.0216(10) 0.0174(9) 0.0184(9) -0.0002(7) -0.0004(8) 0.0017(7)
C15 0.0133(13) 0.0231(12) 0.0172(12) -0.0003(11) 0.0032(10) 0.0006(10)
C16 0.0409(19) 0.0229(14) 0.0215(14) -0.0036(12) -0.0063(13) 0.0043(13)
O13 0.0212(10) 0.0204(9) 0.0168(9) 0.0008(8) 0.0017(8) -0.0042(7)
O14 0.0273(11) 0.0345(11) 0.0216(10) 0.0059(9) -0.0042(9) -0.0098(9)
C17 0.0177(14) 0.0230(13) 0.0232(14) 0.0016(11) 0.0041(11) -0.0008(11)
C18 0.038(2) 0.056(2) 0.0298(17) 0.0123(17) 0.0025(15) -0.0232(17)
O15 0.0152(9) 0.0221(9) 0.0191(9) -0.0020(8) -0.0016(8) 0.0020(7)
O16 0.0189(10) 0.0274(10) 0.0204(10) -0.0036(8) -0.0018(8) 0.0042(8)
C19 0.0153(13) 0.0164(12) 0.0208(13) 0.0024(10) 0.0022(10) -0.0006(9)
C20 0.0239(16) 0.0315(15) 0.0274(16) -0.0031(13) 0.0033(12) 0.0078(12)
O17 0.0256(11) 0.0242(10) 0.0269(11) -0.0047(9) 0.0051(9) 0.0056(8)
O18 0.0211(12) 0.0570(16) 0.0527(16) -0.0312(13) 0.0041(11) -0.0013(11)
C21 0.0219(15) 0.0240(13) 0.0243(14) -0.0010(12) 0.0025(11) 0.0037(11)
C22 0.0239(17) 0.0375(17) 0.044(2) -0.0146(16) 0.0106(14) -0.0029(13)
O19 0.0275(11) 0.0197(10) 0.0227(11) -0.0035(9) -0.0063(9) 0.0020(9)
O20 0.0203(11) 0.0251(10) 0.0227(10) -0.0038(9) 0.0008(8) 0.0041(8)
O31A 0.025(5) 0.051(5) 0.024(4) 0.000(4) 0.005(3) 0.003(4)
O31B 0.020(7) 0.068(11) 0.025(5) 0.015(6) 0.002(5) 0.013(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O8 1.8994(18) 3_666 ?
Mn1 O5 1.9024(18) . ?
Mn1 O1 1.9128(18) 3_666 ?
Mn1 O1 1.9153(18) . ?
Mn1 O4 2.2992(18) . ?
Mn1 O7 2.3292(18) 3_666 ?
Mn2 O3 1.9031(18) . ?
Mn2 O6 1.9140(18) . ?
Mn2 O7 1.9151(18) . ?
Mn2 O4 1.9336(17) . ?
Mn2 O11 2.1597(19) . ?
Mn2 O1 2.2440(18) . ?
Mn3 O13 2.0871(19) . ?
Mn3 O5 2.0907(18) . ?
Mn3 O9 2.1000(19) . ?
Mn3 O2 2.1274(19) . ?
Mn3 O3 2.2713(19) . ?
Mn3 O1 2.3517(18) . ?
Mn4 O20 2.108(2) . ?
Mn4 O19 2.115(2) . ?
Mn4 O10 2.117(2) . ?
Mn4 O2 2.1540(18) . ?
Mn4 O3 2.2185(18) . ?
Mn4 O6 2.3608(18) . ?
Mn5 O17 2.062(2) . ?
Mn5 O8 2.0636(18) . ?
Mn5 O2 2.0708(19) . ?
Mn5 O15 2.1192(19) . ?
Mn5 O6 2.2827(18) . ?
Mn5 O1 2.6829(18) . ?
Mn6 O12 2.1648(19) 3_666 ?
Mn6 O13 2.2170(19) . ?
Mn6 O4 2.2203(18) 3_666 ?
Mn6 O7 2.2309(18) 3_666 ?
Mn6 O16 2.2496(19) . ?
Mn6 O14 2.351(2) . ?
Mn6 O15 2.3601(19) . ?
Mn6 O1 3.3058(18) . ?
O1 Mn1 1.9127(18) 3_666 ?
O2 C2 1.440(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C6 1.521(4) . ?
C3 C5 1.523(3) . ?
C3 C4 1.525(4) . ?
C3 C7 1.531(4) . ?
C4 O3 1.433(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 O4 1.432(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
O4 Mn6 2.2203(18) 3_666 ?
C6 O5 1.424(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C10 1.513(3) . ?
C8 C11 1.527(4) . ?
C8 C12 1.529(4) . ?
C8 C9 1.533(4) . ?
C9 O6 1.430(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 O7 1.431(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
O7 Mn6 2.2309(18) 3_666 ?
O7 Mn1 2.3293(18) 3_666 ?
C11 O8 1.424(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
O8 Mn1 1.8994(18) 3_666 ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
O9 C13 1.251(3) . ?
O10 C13 1.254(4) . ?
C13 C14 1.505(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
O11 C15 1.254(3) . ?
O12 C15 1.256(3) . ?
O12 Mn6 2.1649(19) 3_666 ?
C15 C16 1.494(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
O13 C17 1.270(3) . ?
O14 C17 1.228(3) . ?
C17 C18 1.491(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
O15 C19 1.266(3) . ?
O16 C19 1.245(3) . ?
C19 C20 1.493(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
O17 C21 1.254(3) . ?
O18 C21 1.226(4) . ?
C21 C22 1.510(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
O19 H191 0.72(4) . ?
O19 H192 0.78(3) . ?
O20 H201 0.81(4) . ?
O20 H202 0.89(4) . ?
O31A C31A 1.399(14) . ?
O31A H31A 0.85(3) . ?
O31A H31B 0.85(3) . ?
C31A H31C 0.9800 . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
O31B C31B 1.41(2) . ?
O31B H31A 0.86(3) . ?
O31B H31B 0.86(3) . ?
C31B H31F 0.9800 . ?
C31B H31G 0.9800 . ?
C31B H31H 0.9800 . ?
|
1101152.cif | #------------------------------------------------------------------------------
#$Date: 2016-01-19 03:24:48 +0200 (Tue, 19 Jan 2016) $
#$Revision: 174546 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/11/1101152.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101152
loop_
_publ_author_name
'Schmitt, Ruth'
'Blaschkowski, Bj\"orn'
'Eichele, Klaus'
'Meyer, H.-J\"urgen'
_publ_section_title
;
Calcium Tetraboride -- Does It Exist? Synthesis and Properties of a
Carbon-Doped Calcium Tetraboride That Is Isotypic with the Known Rare
Earth Tetraborides
;
_journal_issue 7
_journal_name_full 'Inorganic Chemistry'
_journal_page_first 3067
_journal_page_last 3073
_journal_paper_doi 10.1021/ic0518430
_journal_volume 45
_journal_year 2006
_chemical_formula_sum 'B4 Ca'
_chemical_formula_weight 83.32
_chemical_name_common 'Calcium tetraboride'
_chemical_name_systematic 'Calcium tetraboride'
_space_group_IT_number 127
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall '-P 4 2ab'
_symmetry_space_group_name_H-M 'P 4/m b m'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL-97
_cell_angle_alpha 90.00
_cell_angle_beta 90.00
_cell_angle_gamma 90.00
_cell_formula_units_Z 4
_cell_length_a 7.0989(7)
_cell_length_b 7.0989(7)
_cell_length_c 4.1353(5)
_cell_measurement_temperature 293(2)
_cell_measurement_theta_max 32.71
_cell_measurement_theta_min 4.93
_cell_volume 208.40(4)
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature 293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type 'STOE IPDS'
_diffrn_measurement_method phi-scans
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0338
_diffrn_reflns_av_sigmaI/netI 0.0142
_diffrn_reflns_limit_h_max 10
_diffrn_reflns_limit_h_min -10
_diffrn_reflns_limit_k_max 10
_diffrn_reflns_limit_k_min -10
_diffrn_reflns_limit_l_max 6
_diffrn_reflns_limit_l_min -6
_diffrn_reflns_number 2298
_diffrn_reflns_theta_full 32.71
_diffrn_reflns_theta_max 32.71
_diffrn_reflns_theta_min 4.93
_diffrn_standards_decay_% 0.01
_exptl_absorpt_coefficient_mu 2.527
_exptl_absorpt_correction_type none
_exptl_crystal_colour black
_exptl_crystal_density_diffrn 2.656
_exptl_crystal_description cube
_exptl_crystal_F_000 160
_exptl_crystal_size_max 0.5
_exptl_crystal_size_mid 0.5
_exptl_crystal_size_min 0.5
_refine_diff_density_max 0.500
_refine_diff_density_min -0.345
_refine_diff_density_rms 0.116
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.114
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 22
_refine_ls_number_reflns 240
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.114
_refine_ls_R_factor_all 0.0264
_refine_ls_R_factor_gt 0.0231
_refine_ls_shift/su_max 0.003
_refine_ls_shift/su_mean 0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0416P)^2^+0.0341P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0572
_refine_ls_wR_factor_ref 0.0583
_reflns_number_gt 221
_reflns_number_total 240
_reflns_threshold_expression >2sigma(I)
_cod_database_code 1101152
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x-1/2, -y-1/2, z'
'-x-1/2, y-1/2, z'
'-y-1/2, -x-1/2, z'
'y-1/2, x-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.31884(4) 0.81884(4) 0.0000 0.01221(16) Uani 1.00(7) 4 d S . .
B1 B 0.1780(2) 0.0352(2) 0.5000 0.0107(5) Uani 0.98(6) 2 d SP . .
B2 B 0.4168(2) 0.0832(2) 0.5000 0.0117(7) Uani 1.03(7) 4 d SP . .
B3 B 0.0000 0.0000 0.2052(5) 0.0111(6) Uani 1.00(7) 4 d SP . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ca1 0.01179(18) 0.01179(18) 0.0130(2) 0.000 0.000 0.00178(12)
B1 0.0119(8) 0.0117(8) 0.0085(7) 0.000 0.000 -0.0003(5)
B2 0.0119(7) 0.0119(7) 0.0113(10) 0.000 0.000 -0.0010(7)
B3 0.0123(8) 0.0123(8) 0.0089(9) 0.000 0.000 0.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B3 Ca1 B3 132.88(6) 9_565 5 ?
B3 Ca1 B3 36.11(9) 9_565 1_565 ?
B3 Ca1 B3 150.759(18) 5 1_565 ?
B3 Ca1 B3 150.759(18) 9_565 13_665 ?
B3 Ca1 B3 36.11(9) 5 13_665 ?
B3 Ca1 B3 132.88(6) 1_565 13_665 ?
B3 Ca1 B1 149.48(5) 9_565 7_556 ?
B3 Ca1 B1 70.83(5) 5 7_556 ?
B3 Ca1 B1 113.43(5) 1_565 7_556 ?
B3 Ca1 B1 37.61(5) 13_665 7_556 ?
B3 Ca1 B1 70.83(5) 9_565 1_565 ?
B3 Ca1 B1 149.48(5) 5 1_565 ?
B3 Ca1 B1 37.61(5) 1_565 1_565 ?
B3 Ca1 B1 113.43(5) 13_665 1_565 ?
B1 Ca1 B1 80.94(5) 7_556 1_565 ?
B3 Ca1 B1 113.43(5) 9_565 7 ?
B3 Ca1 B1 37.61(5) 5 7 ?
B3 Ca1 B1 149.48(5) 1_565 7 ?
B3 Ca1 B1 70.83(5) 13_665 7 ?
B1 Ca1 B1 96.89(5) 7_556 7 ?
B1 Ca1 B1 164.22(7) 1_565 7 ?
B3 Ca1 B1 37.61(5) 9_565 1_564 ?
B3 Ca1 B1 113.43(5) 5 1_564 ?
B3 Ca1 B1 70.83(5) 1_565 1_564 ?
B3 Ca1 B1 149.48(5) 13_665 1_564 ?
B1 Ca1 B1 164.22(7) 7_556 1_564 ?
B1 Ca1 B1 96.89(5) 1_565 1_564 ?
B1 Ca1 B1 80.94(5) 7 1_564 ?
B3 Ca1 B2 130.41(6) 9_565 9_666 ?
B3 Ca1 B2 96.68(6) 5 9_666 ?
B3 Ca1 B2 101.70(6) 1_565 9_666 ?
B3 Ca1 B2 70.78(5) 13_665 9_666 ?
B1 Ca1 B2 35.63(5) 7_556 9_666 ?
B1 Ca1 B2 64.14(5) 1_565 9_666 ?
B1 Ca1 B2 105.23(5) 7 9_666 ?
B1 Ca1 B2 129.74(5) 1_564 9_666 ?
B3 Ca1 B2 96.68(6) 9_565 1_565 ?
B3 Ca1 B2 130.41(6) 5 1_565 ?
B3 Ca1 B2 70.78(5) 1_565 1_565 ?
B3 Ca1 B2 101.70(6) 13_665 1_565 ?
B1 Ca1 B2 64.14(5) 7_556 1_565 ?
B1 Ca1 B2 35.63(5) 1_565 1_565 ?
B1 Ca1 B2 129.74(5) 7 1_565 ?
B1 Ca1 B2 105.23(5) 1_564 1_565 ?
B2 Ca1 B2 33.73(9) 9_666 1_565 ?
B3 Ca1 B2 101.70(6) 9_565 9_665 ?
B3 Ca1 B2 70.78(5) 5 9_665 ?
B3 Ca1 B2 130.41(6) 1_565 9_665 ?
B3 Ca1 B2 96.68(6) 13_665 9_665 ?
B1 Ca1 B2 105.23(5) 7_556 9_665 ?
B1 Ca1 B2 129.74(5) 1_565 9_665 ?
B1 Ca1 B2 35.63(5) 7 9_665 ?
B1 Ca1 B2 64.14(5) 1_564 9_665 ?
B2 Ca1 B2 91.87(3) 9_666 9_665 ?
B2 Ca1 B2 101.60(3) 1_565 9_665 ?
B3 Ca1 B2 70.78(5) 9_565 1_564 ?
B3 Ca1 B2 101.70(6) 5 1_564 ?
B3 Ca1 B2 96.68(6) 1_565 1_564 ?
B3 Ca1 B2 130.41(6) 13_665 1_564 ?
B1 Ca1 B2 129.74(5) 7_556 1_564 ?
B1 Ca1 B2 105.23(5) 1_565 1_564 ?
B1 Ca1 B2 64.14(5) 7 1_564 ?
B1 Ca1 B2 35.63(5) 1_564 1_564 ?
B2 Ca1 B2 101.60(3) 9_666 1_564 ?
B2 Ca1 B2 91.87(3) 1_565 1_564 ?
B2 Ca1 B2 33.73(9) 9_665 1_564 ?
B2 B1 B3 136.58(6) . . ?
B2 B1 B3 136.58(6) . 9_556 ?
B3 B1 B3 86.84(13) . 9_556 ?
B2 B1 B1 134.86(15) . 3 ?
B3 B1 B1 59.10(4) . 3 ?
B3 B1 B1 59.10(4) 9_556 3 ?
B2 B1 B1 135.14(15) . 11_556 ?
B3 B1 B1 59.10(4) . 11_556 ?
B3 B1 B1 59.10(4) 9_556 11_556 ?
B1 B1 B1 90.0 3 11_556 ?
B2 B1 Ca1 75.79(6) . 1_545 ?
B3 B1 Ca1 70.43(5) . 1_545 ?
B3 B1 Ca1 133.93(9) 9_556 1_545 ?
B1 B1 Ca1 127.59(3) 3 1_545 ?
B1 B1 Ca1 74.89(8) 11_556 1_545 ?
B2 B1 Ca1 75.79(6) . 1_546 ?
B3 B1 Ca1 133.93(9) . 1_546 ?
B3 B1 Ca1 70.43(5) 9_556 1_546 ?
B1 B1 Ca1 127.59(3) 3 1_546 ?
B1 B1 Ca1 74.89(8) 11_556 1_546 ?
Ca1 B1 Ca1 96.89(5) 1_545 1_546 ?
B2 B1 Ca1 81.67(7) . 3_656 ?
B3 B1 Ca1 126.62(8) . 3_656 ?
B3 B1 Ca1 67.14(5) 9_556 3_656 ?
B1 B1 Ca1 67.57(7) 3 3_656 ?
B1 B1 Ca1 125.74(3) 11_556 3_656 ?
Ca1 B1 Ca1 157.09(7) 1_545 3_656 ?
Ca1 B1 Ca1 81.309(14) 1_546 3_656 ?
B2 B1 Ca1 81.67(7) . 3_655 ?
B3 B1 Ca1 67.14(5) . 3_655 ?
B3 B1 Ca1 126.62(8) 9_556 3_655 ?
B1 B1 Ca1 67.57(7) 3 3_655 ?
B1 B1 Ca1 125.74(3) 11_556 3_655 ?
Ca1 B1 Ca1 81.309(14) 1_545 3_655 ?
Ca1 B1 Ca1 157.09(7) 1_546 3_655 ?
Ca1 B1 Ca1 91.53(5) 3_656 3_655 ?
B2 B2 B1 123.66(9) 9_656 . ?
B2 B2 B1 123.66(9) 9_656 15_665 ?
B1 B2 B1 112.68(18) . 15_665 ?
B2 B2 Ca1 73.13(5) 9_656 9_666 ?
B1 B2 Ca1 133.38(4) . 9_666 ?
B1 B2 Ca1 68.57(4) 15_665 9_666 ?
B2 B2 Ca1 73.13(5) 9_656 1_545 ?
B1 B2 Ca1 68.57(4) . 1_545 ?
B1 B2 Ca1 133.38(4) 15_665 1_545 ?
Ca1 B2 Ca1 146.27(9) 9_666 1_545 ?
B2 B2 Ca1 73.13(5) 9_656 9_665 ?
B1 B2 Ca1 133.38(4) . 9_665 ?
B1 B2 Ca1 68.57(4) 15_665 9_665 ?
Ca1 B2 Ca1 91.87(3) 9_666 9_665 ?
Ca1 B2 Ca1 78.40(3) 1_545 9_665 ?
B2 B2 Ca1 73.13(5) 9_656 1_546 ?
B1 B2 Ca1 68.57(4) . 1_546 ?
B1 B2 Ca1 133.38(4) 15_665 1_546 ?
Ca1 B2 Ca1 78.40(3) 9_666 1_546 ?
Ca1 B2 Ca1 91.87(3) 1_545 1_546 ?
Ca1 B2 Ca1 146.27(9) 9_665 1_546 ?
B2 B2 Ca1 138.85(3) 9_656 3_655 ?
B1 B2 Ca1 65.33(7) . 3_655 ?
B1 B2 Ca1 65.33(7) 15_665 3_655 ?
Ca1 B2 Ca1 133.73(5) 9_666 3_655 ?
Ca1 B2 Ca1 75.26(2) 1_545 3_655 ?
Ca1 B2 Ca1 75.26(2) 9_665 3_655 ?
Ca1 B2 Ca1 133.73(5) 1_546 3_655 ?
B2 B2 Ca1 138.85(3) 9_656 3_656 ?
B1 B2 Ca1 65.33(7) . 3_656 ?
B1 B2 Ca1 65.33(7) 15_665 3_656 ?
Ca1 B2 Ca1 75.26(2) 9_666 3_656 ?
Ca1 B2 Ca1 133.73(5) 1_545 3_656 ?
Ca1 B2 Ca1 133.73(5) 9_665 3_656 ?
Ca1 B2 Ca1 75.26(2) 1_546 3_656 ?
Ca1 B2 Ca1 82.30(6) 3_655 3_656 ?
B3 B3 B1 133.42(6) 9 . ?
B3 B3 B1 133.42(6) 9 3 ?
B1 B3 B1 61.80(7) . 3 ?
B3 B3 B1 133.42(6) 9 9_556 ?
B1 B3 B1 93.16(13) . 9_556 ?
B1 B3 B1 61.81(7) 3 9_556 ?
B3 B3 B1 133.42(6) 9 11_556 ?
B1 B3 B1 61.81(7) . 11_556 ?
B1 B3 B1 93.16(13) 3 11_556 ?
B1 B3 B1 61.81(7) 9_556 11_556 ?
B3 B3 Ca1 71.94(4) 9 11_455 ?
B1 B3 Ca1 131.63(7) . 11_455 ?
B1 B3 Ca1 137.37(7) 3 11_455 ?
B1 B3 Ca1 76.22(5) 9_556 11_455 ?
B1 B3 Ca1 71.96(4) 11_556 11_455 ?
B3 B3 Ca1 71.94(4) 9 3_655 ?
B1 B3 Ca1 76.22(5) . 3_655 ?
B1 B3 Ca1 71.96(4) 3 3_655 ?
B1 B3 Ca1 131.63(7) 9_556 3_655 ?
B1 B3 Ca1 137.37(7) 11_556 3_655 ?
Ca1 B3 Ca1 143.89(8) 11_455 3_655 ?
B3 B3 Ca1 71.94(4) 9 1_545 ?
B1 B3 Ca1 71.96(4) . 1_545 ?
B1 B3 Ca1 131.63(7) 3 1_545 ?
B1 B3 Ca1 137.37(7) 9_556 1_545 ?
B1 B3 Ca1 76.22(5) 11_556 1_545 ?
Ca1 B3 Ca1 84.49(3) 11_455 1_545 ?
Ca1 B3 Ca1 84.49(3) 3_655 1_545 ?
B3 B3 Ca1 71.94(4) 9 9_565 ?
B1 B3 Ca1 137.37(7) . 9_565 ?
B1 B3 Ca1 76.22(5) 3 9_565 ?
B1 B3 Ca1 71.96(4) 9_556 9_565 ?
B1 B3 Ca1 131.63(7) 11_556 9_565 ?
Ca1 B3 Ca1 84.49(3) 11_455 9_565 ?
Ca1 B3 Ca1 84.49(3) 3_655 9_565 ?
Ca1 B3 Ca1 143.89(8) 1_545 9_565 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca1 B3 2.7381(7) 9_565 ?
Ca1 B3 2.7381(7) 5 ?
Ca1 B3 2.7381(7) 1_565 ?
Ca1 B3 2.7381(7) 13_665 ?
Ca1 B1 2.7632(11) 7_556 ?
Ca1 B1 2.7632(11) 1_565 ?
Ca1 B1 2.7632(11) 7 ?
Ca1 B1 2.7632(11) 1_564 ?
Ca1 B2 2.8775(8) 9_666 ?
Ca1 B2 2.8775(8) 1_565 ?
Ca1 B2 2.8775(8) 9_665 ?
Ca1 B2 2.8775(8) 1_564 ?
B1 B2 1.729(2) . ?
B1 B3 1.7734(19) . ?
B1 B3 1.7734(19) 9_556 ?
B1 B1 1.822(2) 3 ?
B1 B1 1.822(2) 11_556 ?
B1 Ca1 2.7632(11) 1_545 ?
B1 Ca1 2.7632(11) 1_546 ?
B1 Ca1 2.8859(12) 3_656 ?
B1 Ca1 2.8859(12) 3_655 ?
B2 B2 1.670(5) 9_656 ?
B2 B1 1.729(2) 15_665 ?
B2 Ca1 2.8775(8) 9_666 ?
B2 Ca1 2.8775(8) 1_545 ?
B2 Ca1 2.8775(8) 9_665 ?
B2 Ca1 2.8775(8) 1_546 ?
B2 Ca1 3.1422(18) 3_655 ?
B2 Ca1 3.1422(18) 3_656 ?
B3 B3 1.697(4) 9 ?
B3 B1 1.7734(19) 3 ?
B3 B1 1.7734(19) 9_556 ?
B3 B1 1.7734(19) 11_556 ?
B3 Ca1 2.7381(7) 11_455 ?
B3 Ca1 2.7381(7) 3_655 ?
B3 Ca1 2.7381(7) 1_545 ?
B3 Ca1 2.7381(7) 9_565 ?
|
1101153.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/11/1101153.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101153
loop_
_publ_author_name
'Yang, Miao'
'Yu, Jihong'
'Di, Jiancheng'
'Li, Jiyang'
'Chen, Peng'
'Fang, Qianrong'
'Chen, Yan'
'Xu, Ruren'
_publ_section_title
;
Syntheses, Structures, Ionic Conductivities, and Magnetic Properties of
Three New Transition-Metal Borophosphates
Na5(H3O){MII3[B3O3(OH)]3(PO4)6}·2H2O (MII = Mn, Co, Ni)
;
_journal_issue 9
_journal_name_full 'Inorganic Chemistry'
_journal_page_first 3588
_journal_page_last 3593
_journal_paper_doi 10.1021/ic051916f
_journal_volume 45
_journal_year 2006
_chemical_formula_sum 'B9 Co3 H10 Na5 O39 P6'
_chemical_formula_weight 1208.93
_space_group_IT_number 176
_symmetry_cell_setting hexagonal
_symmetry_space_group_name_Hall '-P 6c'
_symmetry_space_group_name_H-M 'P 63/m'
_cell_angle_alpha 90.00
_cell_angle_beta 90.00
_cell_angle_gamma 120.00
_cell_formula_units_Z 2
_cell_length_a 11.7691(15)
_cell_length_b 11.7691(15)
_cell_length_c 12.112(2)
_cell_measurement_temperature 293(2)
_cell_volume 1452.8(4)
_diffrn_ambient_temperature 293(2)
_exptl_crystal_density_diffrn 2.764
_cod_original_formula_sum 'H10 B9 Co3 Na5 O39 P6'
_cod_database_code 1101153
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.5000 0.0000 0.0000 0.0128(3) Uani 1 2 d S . .
P1 P 0.80673(13) 0.18743(13) 0.03747(11) 0.0111(3) Uani 1 1 d . . .
B1 B 0.4055(9) -0.0909(9) 0.2500 0.0160(17) Uani 1 2 d S . .
B2 B 1.0436(6) 0.2969(6) 0.1498(5) 0.0138(11) Uani 1 1 d . . .
O1 O 0.3690(4) -0.0642(4) 0.1509(3) 0.0157(8) Uani 1 1 d . . .
O2 O 0.5100(4) -0.1708(4) 0.0017(4) 0.0182(8) Uani 1 1 d . . .
O3 O 0.6712(4) 0.0999(4) 0.0853(3) 0.0156(8) Uani 1 1 d . . .
O4 O 0.8356(4) 0.1178(4) -0.0580(3) 0.0166(8) Uani 1 1 d . . .
O5 O 0.9017(4) 0.2009(4) 0.1316(3) 0.0140(8) Uani 1 1 d . . .
O6 O 0.4832(7) -0.1486(7) 0.2500 0.0279(14) Uani 1 2 d S . .
O7 O 1.0856(5) 0.2670(5) 0.2500 0.0126(11) Uani 1 2 d S . .
Na1 Na 0.7284(4) 0.0169(4) 0.2500 0.0316(9) Uani 1 2 d S . .
Na2 Na 0.3333 0.6667 0.1053(8) 0.0268(19) Uani 0.50 3 d SP . .
Na3 Na 0.6667 0.3333 0.0963(8) 0.0238(18) Uani 0.50 3 d SP . .
O2W O 0.0000 0.0000 0.0000 0.144(12) Uani 1 6 d S . .
O1W O 1.0000 0.0000 0.197(3) 0.076(11) Uani 0.50 3 d SP . .
O3W O 0.6667 0.3333 0.2166(16) 0.066(7) Uani 0.50 3 d SP . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.0102(5) 0.0121(5) 0.0143(5) -0.0017(4) -0.0009(4) 0.0044(4)
P1 0.0093(6) 0.0110(6) 0.0114(6) -0.0017(5) -0.0020(5) 0.0038(5)
B1 0.019(4) 0.016(4) 0.016(4) 0.000 0.000 0.012(4)
B2 0.014(3) 0.014(3) 0.013(3) 0.000(2) 0.002(2) 0.007(2)
O1 0.0145(18) 0.0199(19) 0.0135(18) -0.0005(15) 0.0002(15) 0.0093(16)
O2 0.0165(19) 0.0157(18) 0.024(2) 0.0006(17) 0.0038(17) 0.0089(16)
O3 0.0095(17) 0.0186(19) 0.0152(18) 0.0033(16) 0.0008(15) 0.0043(15)
O4 0.0158(19) 0.020(2) 0.0143(19) -0.0061(16) -0.0035(15) 0.0091(16)
O5 0.0125(18) 0.0168(19) 0.0104(17) 0.0003(15) -0.0015(14) 0.0056(15)
O6 0.030(4) 0.029(3) 0.033(4) 0.000 0.000 0.021(3)
O7 0.012(2) 0.016(3) 0.010(2) 0.000 0.000 0.008(2)
Na1 0.039(2) 0.0246(19) 0.030(2) 0.000 0.000 0.0151(18)
Na2 0.028(3) 0.028(3) 0.025(5) 0.000 0.000 0.0140(14)
Na3 0.019(2) 0.019(2) 0.033(5) 0.000 0.000 0.0097(12)
O2W 0.123(15) 0.123(15) 0.19(4) 0.000 0.000 0.061(8)
O1W 0.033(6) 0.033(6) 0.16(3) 0.000 0.000 0.017(3)
O3W 0.091(11) 0.091(11) 0.017(10) 0.000 0.000 0.045(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O3 2.035(4) 7_655 ?
Co1 O3 2.035(4) . ?
Co1 O2 2.072(4) . ?
Co1 O2 2.072(4) 7_655 ?
Co1 O1 2.264(4) . ?
Co1 O1 2.264(4) 7_655 ?
Co1 Na3 3.592(3) 7_655 ?
Co1 Na3 3.592(3) . ?
P1 O2 1.514(4) 8_665 ?
P1 O3 1.515(4) . ?
P1 O5 1.548(4) . ?
P1 O4 1.550(4) . ?
P1 Na3 3.001(3) . ?
P1 Na1 3.107(3) . ?
P1 Na2 3.389(5) 7_665 ?
B1 O1 1.363(6) . ?
B1 O1 1.363(6) 10_556 ?
B1 O6 1.385(11) . ?
B1 Na2 3.084(9) 1_545 ?
B1 Na2 3.084(9) 10_546 ?
B2 O7 1.419(7) . ?
B2 O4 1.476(7) 8_665 ?
B2 O5 1.493(7) . ?
B2 O1 1.497(7) 2_655 ?
O1 B2 1.497(7) 3_665 ?
O2 P1 1.514(4) 9_545 ?
O2 Na3 2.326(6) 7_655 ?
O2 Na2 2.361(6) 1_545 ?
O3 Na1 2.459(5) . ?
O3 Na3 2.778(4) . ?
O4 B2 1.476(7) 9_545 ?
O5 Na1 2.548(5) . ?
O6 Na1 2.550(8) . ?
O6 Na2 2.660(8) 1_545 ?
O6 Na2 2.660(8) 10_546 ?
O7 B2 1.419(7) 10_556 ?
O7 Na1 2.361(7) 3_765 ?
Na1 O7 2.361(7) 2_645 ?
Na1 O3 2.459(5) 10_556 ?
Na1 O5 2.548(5) 10_556 ?
Na1 P1 3.107(3) 10_556 ?
Na2 O2 2.361(6) 2 ?
Na2 O2 2.361(6) 1_565 ?
Na2 O2 2.361(6) 3_665 ?
Na2 Na3 2.441(14) 7_665 ?
Na2 O6 2.660(8) 1_565 ?
Na2 O6 2.660(8) 2 ?
Na2 O6 2.660(8) 3_665 ?
Na2 B1 3.084(9) 1_565 ?
Na2 B1 3.084(9) 2 ?
Na2 B1 3.084(9) 3_665 ?
Na2 P1 3.389(5) 7_665 ?
Na2 P1 3.389(5) 8_565 ?
Na3 O3W 1.46(2) . ?
Na3 O3W 2.27(2) 10_556 ?
Na3 O2 2.326(6) 8_665 ?
Na3 O2 2.326(6) 7_655 ?
Na3 O2 2.326(6) 9 ?
Na3 Na2 2.441(14) 7_665 ?
Na3 O3 2.778(4) 2_655 ?
Na3 O3 2.778(4) 3_665 ?
Na3 P1 3.001(3) 3_665 ?
Na3 P1 3.001(3) 2_655 ?
O1W O1W 1.29(6) 10_556 ?
O3W O3W 0.81(4) 10_556 ?
O3W Na3 2.27(2) 10_556 ?
|
1101154.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/11/1101154.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101154
loop_
_publ_author_name
'Yang, Miao'
'Yu, Jihong'
'Di, Jiancheng'
'Li, Jiyang'
'Chen, Peng'
'Fang, Qianrong'
'Chen, Yan'
'Xu, Ruren'
_publ_section_title
;
Syntheses, Structures, Ionic Conductivities, and Magnetic Properties of
Three New Transition-Metal Borophosphates
Na5(H3O){MII3[B3O3(OH)]3(PO4)6}·2H2O (MII = Mn, Co, Ni)
;
_journal_issue 9
_journal_name_full 'Inorganic Chemistry'
_journal_page_first 3588
_journal_page_last 3593
_journal_paper_doi 10.1021/ic051916f
_journal_volume 45
_journal_year 2006
_chemical_formula_sum 'B9 H10 Mn3 Na5 O39 P6'
_chemical_formula_weight 1196.96
_space_group_IT_number 176
_symmetry_cell_setting hexagonal
_symmetry_space_group_name_Hall '-P 6c'
_symmetry_space_group_name_H-M 'P 63/m'
_cell_angle_alpha 90.00
_cell_angle_beta 90.00
_cell_angle_gamma 120.00
_cell_formula_units_Z 2
_cell_length_a 11.9683(5)
_cell_length_b 11.9683(5)
_cell_length_c 12.1303(6)
_cell_measurement_temperature 293(2)
_cell_volume 1504.76(12)
_diffrn_ambient_temperature 293(2)
_exptl_crystal_density_diffrn 2.642
_cod_original_formula_sum 'H10 B9 Mn3 Na5 O39 P6'
_cod_database_code 1101154
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.0000 0.5000 0.5000 0.0122(3) Uani 1 2 d S . .
P1 P 0.18725(13) 0.37876(14) 0.53913(12) 0.0094(3) Uani 1 1 d . . .
O1 O -0.0678(4) 0.5683(4) 0.6517(3) 0.0122(8) Uani 1 1 d . . .
O2 O 0.3155(4) 0.4889(4) 0.5006(4) 0.0179(9) Uani 1 1 d . . .
O3 O 0.0996(4) 0.4227(4) 0.5882(3) 0.0147(9) Uani 1 1 d . . .
O4 O 0.1193(4) 0.2825(4) 0.4427(3) 0.0158(9) Uani 1 1 d . . .
O5 O 0.2029(4) 0.2968(4) 0.6308(3) 0.0132(8) Uani 1 1 d . . .
O6 O -0.1494(6) 0.3726(6) 0.7500 0.0243(15) Uani 1 2 d S . .
O7 O 0.2665(5) 0.1795(5) 0.7500 0.0103(11) Uani 1 2 d S . .
B1 B -0.0949(9) 0.5059(9) 0.7500 0.0124(18) Uani 1 2 d S . .
B2 B 0.2966(6) 0.2502(6) 0.6492(6) 0.0130(12) Uani 1 1 d . . .
Na1 Na 0.0165(4) 0.2869(4) 0.7500 0.0289(9) Uani 1 2 d S . .
Na2 Na -0.3333 0.3333 0.5999(8) 0.024(2) Uani 0.50 3 d SP . .
Na3 Na 0.3333 0.6667 0.5932(8) 0.0207(19) Uani 0.50 3 d SP . .
O1W O 0.0000 0.0000 0.302(2) 0.072(10) Uani 0.50 3 d SP . .
O3W O 0.3333 0.6667 0.7500 0.132(12) Uani 1 6 d S . .
O2W O 0.0000 0.0000 0.5000 0.23(2) Uani 1 6 d S . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mn1 0.0128(6) 0.0139(6) 0.0127(6) -0.0021(5) -0.0025(5) 0.0087(5)
P1 0.0100(6) 0.0109(6) 0.0086(6) 0.0004(5) -0.0014(5) 0.0063(6)
O1 0.018(2) 0.014(2) 0.0089(19) -0.0009(16) -0.0021(16) 0.0108(17)
O2 0.0137(19) 0.016(2) 0.024(2) 0.0017(19) 0.0015(19) 0.0078(16)
O3 0.019(2) 0.021(2) 0.0133(19) 0.0013(17) 0.0032(17) 0.0164(18)
O4 0.023(2) 0.017(2) 0.012(2) -0.0025(17) -0.0049(17) 0.0137(18)
O5 0.019(2) 0.019(2) 0.0076(19) 0.0018(16) -0.0009(16) 0.0141(18)
O6 0.024(3) 0.011(3) 0.030(4) 0.000 0.000 0.003(3)
O7 0.011(3) 0.009(3) 0.011(3) 0.000 0.000 0.005(2)
B1 0.011(4) 0.011(4) 0.014(4) 0.000 0.000 0.006(4)
B2 0.012(3) 0.012(3) 0.012(3) 0.000(2) -0.002(2) 0.004(3)
Na1 0.023(2) 0.030(2) 0.025(2) 0.000 0.000 0.0062(18)
Na2 0.024(3) 0.024(3) 0.024(5) 0.000 0.000 0.0122(15)
Na3 0.020(3) 0.020(3) 0.021(5) 0.000 0.000 0.0102(14)
O1W 0.036(6) 0.036(6) 0.14(3) 0.000 0.000 0.018(3)
O3W 0.083(11) 0.083(11) 0.23(4) 0.000 0.000 0.042(6)
O2W 0.141(19) 0.141(19) 0.40(7) 0.000 0.000 0.070(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O3 2.128(4) 7_566 ?
Mn1 O3 2.128(4) . ?
Mn1 O2 2.145(4) 9_556 ?
Mn1 O2 2.145(4) 3_565 ?
Mn1 O1 2.318(4) 7_566 ?
Mn1 O1 2.318(4) . ?
Mn1 Na3 3.635(3) 7_566 ?
Mn1 Na3 3.635(3) . ?
Mn1 Na2 3.661(3) 7_566 ?
Mn1 Na2 3.661(3) . ?
P1 O3 1.511(4) . ?
P1 O2 1.513(4) . ?
P1 O5 1.555(4) . ?
P1 O4 1.556(4) . ?
P1 Na3 3.055(3) . ?
P1 Na1 3.112(3) . ?
P1 Na2 3.428(5) 7_566 ?
O1 B1 1.358(6) . ?
O1 B2 1.505(7) 3_565 ?
O2 Mn1 2.145(4) 2_665 ?
O2 Na3 2.319(6) . ?
O2 Na2 2.367(7) 7_566 ?
O3 Na1 2.422(5) . ?
O3 Na3 2.861(4) . ?
O4 B2 1.476(8) 9_556 ?
O5 B2 1.498(7) . ?
O5 Na1 2.611(5) . ?
O6 B1 1.389(11) . ?
O6 Na1 2.652(8) . ?
O6 Na2 2.711(8) . ?
O6 Na2 2.711(8) 10_557 ?
O7 B2 1.428(7) 10_557 ?
O7 B2 1.428(7) . ?
O7 Na1 2.369(7) 3 ?
B1 O1 1.358(6) 10_557 ?
B1 Na2 3.136(9) . ?
B1 Na2 3.136(9) 10_557 ?
B2 O4 1.476(8) 8_556 ?
B2 O1 1.505(7) 2_665 ?
Na1 O7 2.369(7) 2 ?
Na1 O3 2.422(5) 10_557 ?
Na1 O5 2.611(5) 10_557 ?
Na1 P1 3.112(3) 10_557 ?
Na2 Na3 2.342(13) 7_566 ?
Na2 O2 2.367(7) 9_556 ?
Na2 O2 2.367(7) 8_456 ?
Na2 O2 2.367(7) 7_566 ?
Na2 O6 2.711(8) 3_455 ?
Na2 O6 2.711(8) 2_565 ?
Na2 B1 3.136(9) 3_455 ?
Na2 B1 3.136(9) 2_565 ?
Na2 P1 3.428(5) 9_556 ?
Na2 P1 3.428(5) 8_456 ?
Na3 O3W 1.902(9) . ?
Na3 O2 2.319(6) 3_565 ?
Na3 O2 2.319(6) 2_665 ?
Na3 Na2 2.342(13) 7_566 ?
Na3 O3 2.861(4) 3_565 ?
Na3 O3 2.861(4) 2_665 ?
Na3 P1 3.055(2) 3_565 ?
Na3 P1 3.055(2) 2_665 ?
O1W O1W 1.27(6) 10_556 ?
O3W Na3 1.902(9) 10_557 ?
|
1101155.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/11/1101155.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101155
loop_
_publ_author_name
'Yang, Miao'
'Yu, Jihong'
'Di, Jiancheng'
'Li, Jiyang'
'Chen, Peng'
'Fang, Qianrong'
'Chen, Yan'
'Xu, Ruren'
_publ_section_title
;
Syntheses, Structures, Ionic Conductivities, and Magnetic Properties of
Three New Transition-Metal Borophosphates
Na5(H3O){MII3[B3O3(OH)]3(PO4)6}·2H2O (MII = Mn, Co, Ni)
;
_journal_issue 9
_journal_name_full 'Inorganic Chemistry'
_journal_page_first 3588
_journal_page_last 3593
_journal_paper_doi 10.1021/ic051916f
_journal_volume 45
_journal_year 2006
_chemical_formula_sum 'B9 H10 Na5 Ni3 O39 P6'
_chemical_formula_weight 1208.27
_space_group_IT_number 176
_symmetry_cell_setting hexagonal
_symmetry_space_group_name_Hall '-P 6c'
_symmetry_space_group_name_H-M 'P 63/m'
_cell_angle_alpha 90.00
_cell_angle_beta 90.00
_cell_angle_gamma 120.00
_cell_formula_units_Z 2
_cell_length_a 11.7171(5)
_cell_length_b 11.7171(5)
_cell_length_c 12.0759(7)
_cell_measurement_temperature 293(2)
_cell_volume 1435.79(12)
_diffrn_ambient_temperature 293(2)
_exptl_crystal_density_diffrn 2.795
_cod_original_formula_sum 'H10 B9 Na5 Ni3 O39 P6'
_cod_database_code 1101155
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 1.0000 0.5000 0.0000 0.0113(2) Uani 1 2 d S . .
P1 P 1.18720(12) 0.38247(12) 0.03769(10) 0.0100(3) Uani 1 1 d . . .
B2 B 1.0418(5) 0.2971(5) -0.1499(5) 0.0117(10) Uani 1 1 d . . .
B1 B 0.9111(8) 0.5025(8) 0.2500 0.0129(15) Uani 1 2 d S . .
O3 O 1.0999(3) 0.4310(3) 0.0856(3) 0.0138(7) Uani 1 1 d . . .
O4 O 1.1158(4) 0.2822(3) -0.0574(3) 0.0146(7) Uani 1 1 d . . .
O5 O 1.2001(3) 0.3003(3) 0.1325(3) 0.0131(7) Uani 1 1 d . . .
O1 O 0.9387(3) 0.5659(3) 0.1507(3) 0.0129(7) Uani 1 1 d . . .
O2 O 0.8292(3) 0.3198(3) 0.0027(3) 0.0168(8) Uani 1 1 d . . .
O7 O 0.8162(5) 0.0855(5) 0.2500 0.0102(9) Uani 1 2 d S . .
O6 O 0.8512(6) 0.3666(5) 0.2500 0.0234(13) Uani 1 2 d S . .
Na1 Na 1.0163(3) 0.2886(4) 0.2500 0.0264(8) Uani 1 2 d S . .
Na3 Na 1.3333 0.6667 0.0972(7) 0.0206(16) Uani 0.50 3 d SP . .
Na2 Na 0.6667 0.3333 0.1061(7) 0.0243(17) Uani 0.50 3 d SP . .
O1W O 1.0000 1.0000 0.200(2) 0.059(7) Uani 0.50 3 d SP . .
O2W O 0.0000 0.0000 0.0000 0.125(9) Uani 1 6 d S . .
O3W O 1.3333 0.6667 0.2168(14) 0.063(6) Uani 0.50 3 d SP . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ni1 0.0111(4) 0.0123(4) 0.0119(4) 0.0004(4) -0.0007(3) 0.0068(3)
P1 0.0102(5) 0.0120(6) 0.0092(5) 0.0004(5) -0.0011(4) 0.0066(5)
B2 0.011(2) 0.013(2) 0.011(2) 0.000(2) -0.002(2) 0.006(2)
B1 0.010(3) 0.012(4) 0.015(4) 0.000 0.000 0.004(3)
O3 0.0169(17) 0.0171(17) 0.0120(17) 0.0014(14) 0.0015(14) 0.0119(15)
O4 0.0212(18) 0.0157(17) 0.0105(17) -0.0025(14) -0.0050(14) 0.0119(15)
O5 0.0164(17) 0.0163(17) 0.0093(16) 0.0017(14) -0.0002(14) 0.0101(15)
O1 0.0169(17) 0.0135(17) 0.0104(16) 0.0005(13) 0.0003(14) 0.0091(14)
O2 0.0130(16) 0.0131(16) 0.0226(19) -0.0038(15) 0.0018(16) 0.0052(14)
O7 0.011(2) 0.010(2) 0.009(2) 0.000 0.000 0.0048(19)
O6 0.023(3) 0.011(3) 0.031(3) 0.000 0.000 0.005(2)
Na1 0.0205(16) 0.0265(18) 0.0274(18) 0.000 0.000 0.0080(14)
Na3 0.018(2) 0.018(2) 0.025(4) 0.000 0.000 0.0092(11)
Na2 0.025(2) 0.025(2) 0.024(4) 0.000 0.000 0.0123(12)
O1W 0.031(5) 0.031(5) 0.11(2) 0.000 0.000 0.015(2)
O2W 0.125(13) 0.125(13) 0.13(2) 0.000 0.000 0.062(7)
O3W 0.090(10) 0.090(10) 0.011(9) 0.000 0.000 0.045(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O3 2.009(3) . ?
Ni1 O3 2.009(3) 7_765 ?
Ni1 O2 2.059(4) . ?
Ni1 O2 2.059(4) 7_765 ?
Ni1 O1 2.231(3) . ?
Ni1 O1 2.231(3) 7_765 ?
Ni1 Na3 3.580(3) 7_765 ?
Ni1 Na3 3.580(3) . ?
P1 O3 1.512(4) . ?
P1 O2 1.513(4) 8_665 ?
P1 O5 1.551(4) . ?
P1 O4 1.554(4) . ?
P1 Na3 2.973(2) . ?
P1 Na1 3.097(2) . ?
P1 Na2 3.366(5) 7_765 ?
B2 O7 1.412(6) 8_665 ?
B2 O4 1.477(6) . ?
B2 O5 1.488(6) 9_545 ?
B2 O1 1.504(6) 7_765 ?
B1 O1 1.361(5) 10_556 ?
B1 O1 1.361(5) . ?
B1 O6 1.383(10) . ?
B1 Na2 3.079(8) . ?
B1 Na2 3.079(8) 10_556 ?
O3 Na1 2.460(4) . ?
O3 Na3 2.752(4) . ?
O5 B2 1.488(6) 8_665 ?
O5 Na1 2.525(5) . ?
O1 B2 1.504(6) 7_765 ?
O2 P1 1.513(4) 9_545 ?
O2 Na3 2.326(6) 7_765 ?
O2 Na2 2.347(6) . ?
O7 B2 1.412(6) 9_545 ?
O7 B2 1.412(6) 6_545 ?
O7 Na1 2.363(6) . ?
O6 Na1 2.519(7) . ?
O6 Na2 2.647(7) . ?
O6 Na2 2.647(7) 10_556 ?
Na1 O3 2.460(4) 10_556 ?
Na1 O5 2.525(5) 10_556 ?
Na1 P1 3.097(2) 10_556 ?
Na3 O3W 1.444(18) . ?
Na3 O3W 2.246(19) 10_556 ?
Na3 O2 2.326(6) 7_765 ?
Na3 O2 2.326(6) 9_655 ?
Na3 O2 2.326(6) 8_665 ?
Na3 Na2 2.455(12) 7_765 ?
Na3 O3 2.752(4) 3_775 ?
Na3 O3 2.752(4) 2_755 ?
Na3 P1 2.973(2) 3_775 ?
Na3 P1 2.973(2) 2_755 ?
Na2 O2 2.347(6) 3_665 ?
Na2 O2 2.347(6) 2_655 ?
Na2 Na3 2.455(12) 7_765 ?
Na2 O6 2.647(7) 3_665 ?
Na2 O6 2.647(7) 2_655 ?
Na2 B1 3.079(8) 3_665 ?
Na2 B1 3.079(8) 2_655 ?
Na2 P1 3.366(5) 9_545 ?
Na2 P1 3.366(5) 8_565 ?
O1W O1W 1.22(5) 10_556 ?
O3W O3W 0.80(3) 10_556 ?
O3W Na3 2.246(19) 10_556 ?
|
1101156.cif | #------------------------------------------------------------------------------
#$Date: 2018-09-01 01:47:22 +0300 (Sat, 01 Sep 2018) $
#$Revision: 210270 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/11/1101156.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101156
loop_
_publ_author_name
'Franken, Andreas'
'McGrath, Thomas D.'
'Stone, F. Gordon A.'
_publ_section_title
;
Ten-Vertex Iron--Monocarborane Complexes: Synthesis and Reactivity of
the Anion [4,9-{Fe(CO)~4~}-9,9,9-(CO)~3~-arachno-9,6-FeCB~8~H~11~]^-^
;
_journal_coden_ASTM INOCAJ
_journal_issue 6
_journal_name_full 'Inorganic Chemistry'
_journal_page_first 2669
_journal_page_last 2677
_journal_paper_doi 10.1021/ic051946i
_journal_volume 45
_journal_year 2006
_chemical_formula_sum 'C44 H41 B8 Fe2 N O7 P2'
_chemical_formula_weight 955.90
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-P 2yn'
_symmetry_space_group_name_H-M 'P 1 21/n 1'
_cell_angle_alpha 90.00
_cell_angle_beta 113.414(4)
_cell_angle_gamma 90.00
_cell_formula_units_Z 12
_cell_length_a 16.2454(12)
_cell_length_b 56.345(4)
_cell_length_c 16.3333(13)
_cell_measurement_temperature 110(2)
_cell_volume 13719.6(18)
_diffrn_ambient_temperature 110(2)
_exptl_crystal_density_diffrn 1.388
_cod_duplicate_entry 4300712
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
;
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_database_code 1101156
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1A Fe 0.62233(2) 0.235300(7) 0.83391(3) 0.01642(8) Uani 1 1 d . . .
Fe2A Fe 0.67328(3) 0.280221(7) 0.88892(3) 0.02030(8) Uani 1 1 d . . .
B1A B 0.8297(2) 0.23476(6) 1.0010(2) 0.0247(7) Uani 1 1 d . . .
H1A H 0.891(2) 0.2463(5) 1.025(2) 0.030 Uiso 1 1 d . . .
B2A B 0.8221(2) 0.21085(6) 1.0648(2) 0.0252(7) Uani 1 1 d . . .
H2A H 0.878(2) 0.2050(5) 1.130(2) 0.030 Uiso 1 1 d . . .
B3A B 0.7530(2) 0.23523(6) 1.0558(2) 0.0218(6) Uani 1 1 d . . .
H3A H 0.7660(19) 0.2477(5) 1.116(2) 0.026 Uiso 1 1 d . . .
B4A B 0.72116(19) 0.24620(5) 0.9464(2) 0.0172(6) Uani 1 1 d . . .
B5A B 0.8306(2) 0.20473(6) 0.9616(2) 0.0263(7) Uani 1 1 d . . .
H5A H 0.893(2) 0.1969(5) 0.957(2) 0.032 Uiso 1 1 d . . .
H1MA H 0.773(2) 0.2060(5) 0.879(2) 0.032 Uiso 1 1 d . . .
C6A C 0.7670(2) 0.18783(5) 1.0034(2) 0.0254(6) Uani 1 1 d . . .
H61A H 0.788(2) 0.1742(6) 1.033(2) 0.031 Uiso 1 1 d . . .
H62A H 0.719(2) 0.1847(5) 0.949(2) 0.031 Uiso 1 1 d . . .
B7A B 0.7085(2) 0.20531(6) 1.0484(2) 0.0250(7) Uani 1 1 d . . .
H7A H 0.692(2) 0.1992(5) 1.102(2) 0.030 Uiso 1 1 d . . .
H2MA H 0.638(2) 0.2082(5) 0.980(2) 0.030 Uiso 1 1 d . . .
B8A B 0.6420(2) 0.23001(6) 0.9742(2) 0.0201(6) Uani 1 1 d . . .
H8A H 0.5905(19) 0.2364(5) 0.9953(19) 0.024 Uiso 1 1 d . . .
B10A B 0.7689(2) 0.22940(6) 0.8846(2) 0.0217(6) Uani 1 1 d . . .
H10A H 0.8013(19) 0.2354(5) 0.843(2) 0.026 Uiso 1 1 d . . .
C11A C 0.50944(18) 0.24358(5) 0.8129(2) 0.0234(6) Uani 1 1 d . . .
O11A O 0.43677(13) 0.24828(4) 0.79990(16) 0.0384(6) Uani 1 1 d . . .
C12A C 0.60169(17) 0.20487(5) 0.80998(18) 0.0203(6) Uani 1 1 d . . .
O12A O 0.58789(14) 0.18486(4) 0.79340(14) 0.0289(5) Uani 1 1 d . . .
C13A C 0.6229(2) 0.24313(5) 0.7286(2) 0.0288(7) Uani 1 1 d . . .
O13A O 0.6237(2) 0.24746(4) 0.66054(16) 0.0517(7) Uani 1 1 d . . .
C21A C 0.5944(2) 0.29819(5) 0.8007(2) 0.0343(7) Uani 1 1 d . . .
O21A O 0.54555(18) 0.30945(4) 0.74433(17) 0.0566(8) Uani 1 1 d . . .
C22A C 0.7484(2) 0.27889(5) 0.8323(2) 0.0292(7) Uani 1 1 d . . .
O22A O 0.79651(17) 0.28015(4) 0.79704(17) 0.0458(6) Uani 1 1 d . . .
C23A C 0.6024(2) 0.28015(5) 0.9501(2) 0.0310(7) Uani 1 1 d . . .
O23A O 0.55930(16) 0.28212(4) 0.99039(19) 0.0483(7) Uani 1 1 d . . .
C24A C 0.7519(2) 0.29789(5) 0.9741(2) 0.0275(6) Uani 1 1 d . . .
O24A O 0.80291(16) 0.30906(5) 1.02907(16) 0.0448(6) Uani 1 1 d . . .
Fe1B Fe -0.48237(2) 0.111426(7) -0.21581(3) 0.01666(8) Uani 1 1 d . . .
Fe2B Fe -0.60127(2) 0.086004(7) -0.34976(3) 0.01879(8) Uani 1 1 d . . .
B1B B -0.4631(2) 0.05275(6) -0.1602(2) 0.0233(7) Uani 1 1 d . . .
H1B H -0.5082(19) 0.0386(5) -0.168(2) 0.028 Uiso 1 1 d . . .
B2B B -0.3470(2) 0.04862(6) -0.1124(2) 0.0269(7) Uani 1 1 d . . .
H2B H -0.315(2) 0.0315(6) -0.088(2) 0.032 Uiso 1 1 d . . .
B3B B -0.3957(2) 0.05674(6) -0.2243(2) 0.0245(7) Uani 1 1 d . . .
H3B H -0.3984(19) 0.0437(5) -0.276(2) 0.029 Uiso 1 1 d . . .
B4B B -0.48415(19) 0.07649(5) -0.2355(2) 0.0180(6) Uani 1 1 d . . .
B5B B -0.3971(2) 0.06433(6) -0.0486(2) 0.0260(7) Uani 1 1 d . . .
H5B H -0.402(2) 0.0580(5) 0.008(2) 0.031 Uiso 1 1 d . . .
H1MB H -0.428(2) 0.0854(5) -0.059(2) 0.031 Uiso 1 1 d . . .
C6B C -0.29187(19) 0.07064(6) -0.0455(2) 0.0254(6) Uani 1 1 d . . .
H61B H -0.240(2) 0.0653(5) 0.003(2) 0.031 Uiso 1 1 d . . .
H62B H -0.296(2) 0.0865(6) -0.045(2) 0.031 Uiso 1 1 d . . .
B7B B -0.2913(2) 0.07031(6) -0.1510(2) 0.0250(7) Uani 1 1 d . . .
H7B H -0.229(2) 0.0670(5) -0.158(2) 0.030 Uiso 1 1 d . . .
H2MB H -0.308(2) 0.0916(5) -0.171(2) 0.030 Uiso 1 1 d . . .
B8B B -0.3829(2) 0.08775(6) -0.2391(2) 0.0210(6) Uani 1 1 d . . .
H8B H -0.3659(19) 0.0915(5) -0.296(2) 0.025 Uiso 1 1 d . . .
B10B B -0.4933(2) 0.08125(6) -0.1322(2) 0.0202(6) Uani 1 1 d . . .
H10B H -0.5536(19) 0.0818(5) -0.1164(19) 0.024 Uiso 1 1 d . . .
C11B C -0.48840(19) 0.13021(5) -0.3059(2) 0.0262(6) Uani 1 1 d . . .
O11B O -0.49138(16) 0.14254(4) -0.36321(15) 0.0422(6) Uani 1 1 d . . .
C12B C -0.39057(17) 0.12597(5) -0.13351(18) 0.0200(6) Uani 1 1 d . . .
O12B O -0.33118(13) 0.13624(4) -0.08200(13) 0.0273(4) Uani 1 1 d . . .
C13B C -0.56663(19) 0.12469(5) -0.1867(2) 0.0247(6) Uani 1 1 d . . .
O13B O -0.61891(14) 0.13298(4) -0.16397(16) 0.0354(5) Uani 1 1 d . . .
C21B C -0.67358(17) 0.10841(5) -0.42206(18) 0.0244(6) Uani 1 1 d . . .
O21B O -0.71542(13) 0.12360(4) -0.46559(14) 0.0320(5) Uani 1 1 d . . .
C22B C -0.66882(18) 0.08572(5) -0.28506(19) 0.0230(6) Uani 1 1 d . . .
O22B O -0.71739(13) 0.08549(4) -0.24978(14) 0.0293(5) Uani 1 1 d . . .
C23B C -0.53358(18) 0.08731(5) -0.41413(19) 0.0239(6) Uani 1 1 d . . .
O23B O -0.49667(14) 0.08792(4) -0.46102(14) 0.0325(5) Uani 1 1 d . . .
C24B C -0.62465(19) 0.05551(6) -0.37683(19) 0.0267(6) Uani 1 1 d . . .
O24B O -0.63639(15) 0.03549(4) -0.39129(16) 0.0377(5) Uani 1 1 d . . .
Fe1C Fe 0.09569(2) 0.098453(6) 0.33749(3) 0.01570(8) Uani 1 1 d . . .
Fe2C Fe 0.05608(2) 0.052218(7) 0.29601(3) 0.01765(8) Uani 1 1 d . . .
B1C B -0.0481(2) 0.09339(6) 0.1201(2) 0.0227(7) Uani 1 1 d . . .
H1C H -0.0587(19) 0.0815(5) 0.067(2) 0.027 Uiso 1 1 d . . .
B2C B -0.1211(2) 0.11686(6) 0.1105(3) 0.0323(8) Uani 1 1 d . . .
H2C H -0.178(2) 0.1220(6) 0.052(2) 0.039 Uiso 1 1 d . . .
B3C B -0.1179(2) 0.09400(6) 0.1828(2) 0.0238(7) Uani 1 1 d . . .
H3C H -0.1731(19) 0.0822(5) 0.167(2) 0.029 Uiso 1 1 d . . .
B4C B -0.00517(19) 0.08482(5) 0.2334(2) 0.0170(6) Uani 1 1 d . . .
B5C B -0.0119(2) 0.12365(6) 0.1154(2) 0.0304(8) Uani 1 1 d . . .
H5C H -0.004(2) 0.1293(6) 0.056(2) 0.037 Uiso 1 1 d . . .
H1MC H 0.063(2) 0.1240(6) 0.179(2) 0.037 Uiso 1 1 d . . .
C6C C -0.0685(2) 0.14134(6) 0.1622(3) 0.0411(9) Uani 1 1 d . . .
H61C H -0.100(2) 0.1544(7) 0.131(2) 0.049 Uiso 1 1 d . . .
H62C H -0.015(2) 0.1450(6) 0.216(2) 0.049 Uiso 1 1 d . . .
B7C B -0.1229(2) 0.12462(7) 0.2149(3) 0.0348(9) Uani 1 1 d . . .
H7C H -0.183(2) 0.1314(6) 0.220(2) 0.042 Uiso 1 1 d . . .
H2MC H -0.062(2) 0.1247(6) 0.289(2) 0.042 Uiso 1 1 d . . .
B8C B -0.0516(2) 0.10201(6) 0.2957(2) 0.0234(7) Uani 1 1 d . . .
H8C H -0.0820(19) 0.0960(5) 0.341(2) 0.028 Uiso 1 1 d . . .
B10C B 0.0645(2) 0.10118(6) 0.1925(2) 0.0213(6) Uani 1 1 d . . .
H10C H 0.1158(19) 0.0940(5) 0.1688(19) 0.026 Uiso 1 1 d . . .
C11C C 0.10329(18) 0.09425(5) 0.4485(2) 0.0245(6) Uani 1 1 d . . .
O11C O 0.10874(16) 0.09279(4) 0.52008(15) 0.0390(6) Uani 1 1 d . . .
C12C C 0.11392(17) 0.12929(5) 0.35183(19) 0.0232(6) Uani 1 1 d . . .
O12C O 0.12773(15) 0.14925(4) 0.36449(15) 0.0369(5) Uani 1 1 d . . .
C13C C 0.20857(18) 0.09158(5) 0.35547(19) 0.0218(6) Uani 1 1 d . . .
O13C O 0.28200(13) 0.08824(4) 0.36791(16) 0.0354(5) Uani 1 1 d . . .
C21C C 0.1361(2) 0.03274(5) 0.3755(2) 0.0278(6) Uani 1 1 d . . .
O21C O 0.18629(15) 0.01981(4) 0.42468(17) 0.0454(6) Uani 1 1 d . . .
C22C C 0.12448(18) 0.05236(5) 0.2322(2) 0.0231(6) Uani 1 1 d . . .
O22C O 0.16785(15) 0.05031(4) 0.19187(16) 0.0381(6) Uani 1 1 d . . .
C23C C -0.0047(2) 0.05448(5) 0.3669(2) 0.0275(6) Uani 1 1 d . . .
O23C O -0.04406(17) 0.05414(4) 0.41158(16) 0.0441(6) Uani 1 1 d . . .
C24C C -0.03120(19) 0.03673(5) 0.2108(2) 0.0240(6) Uani 1 1 d . . .
O24C O -0.08738(14) 0.02700(4) 0.15467(15) 0.0363(5) Uani 1 1 d . . .
N1 N 0.95601(13) 0.08301(4) 0.68734(14) 0.0161(4) Uani 1 1 d . . .
P1 P 0.93254(4) 0.055621(11) 0.67768(4) 0.01402(13) Uani 1 1 d . . .
C111 C 0.93136(17) 0.04370(5) 0.77985(17) 0.0173(5) Uani 1 1 d . . .
C112 C 0.98533(18) 0.05374(5) 0.86049(19) 0.0230(6) Uani 1 1 d . . .
H112 H 1.0222 0.0669 0.8617 0.028 Uiso 1 1 calc R . .
C113 C 0.9861(2) 0.04469(5) 0.9396(2) 0.0281(6) Uani 1 1 d . . .
H113 H 1.0233 0.0518 0.9948 0.034 Uiso 1 1 calc R . .
C114 C 0.9332(2) 0.02546(5) 0.9388(2) 0.0301(7) Uani 1 1 d . . .
H114 H 0.9331 0.0194 0.9930 0.036 Uiso 1 1 calc R . .
C115 C 0.8802(2) 0.01515(6) 0.8581(2) 0.0354(8) Uani 1 1 d . . .
H115 H 0.8443 0.0018 0.8574 0.043 Uiso 1 1 calc R . .
C116 C 0.8785(2) 0.02397(5) 0.7789(2) 0.0275(6) Uani 1 1 d . . .
H116 H 0.8417 0.0167 0.7240 0.033 Uiso 1 1 calc R . .
C121 C 1.01956(16) 0.04028(5) 0.65709(17) 0.0167(5) Uani 1 1 d . . .
C122 C 1.02883(19) 0.01583(5) 0.6646(2) 0.0294(7) Uani 1 1 d . . .
H122 H 0.9879 0.0066 0.6797 0.035 Uiso 1 1 calc R . .
C123 C 1.0981(2) 0.00484(5) 0.6498(2) 0.0366(8) Uani 1 1 d . . .
H123 H 1.1051 -0.0119 0.6560 0.044 Uiso 1 1 calc R . .
C124 C 1.1570(2) 0.01800(5) 0.6261(2) 0.0319(7) Uani 1 1 d . . .
H124 H 1.2031 0.0103 0.6143 0.038 Uiso 1 1 calc R . .
C125 C 1.1486(2) 0.04219(5) 0.6199(2) 0.0318(7) Uani 1 1 d . . .
H125 H 1.1899 0.0513 0.6051 0.038 Uiso 1 1 calc R . .
C126 C 1.08005(18) 0.05346(5) 0.6353(2) 0.0257(6) Uani 1 1 d . . .
H126 H 1.0746 0.0702 0.6308 0.031 Uiso 1 1 calc R . .
C131 C 0.82560(16) 0.04839(4) 0.59257(17) 0.0167(5) Uani 1 1 d . . .
C132 C 0.81670(18) 0.03759(5) 0.51269(18) 0.0211(6) Uani 1 1 d . . .
H132 H 0.8684 0.0332 0.5027 0.025 Uiso 1 1 calc R . .
C133 C 0.7318(2) 0.03330(5) 0.4479(2) 0.0282(6) Uani 1 1 d . . .
H133 H 0.7255 0.0257 0.3939 0.034 Uiso 1 1 calc R . .
C134 C 0.65649(19) 0.04000(5) 0.4611(2) 0.0311(7) Uani 1 1 d . . .
H134 H 0.5986 0.0372 0.4159 0.037 Uiso 1 1 calc R . .
C135 C 0.66464(19) 0.05081(5) 0.5396(2) 0.0316(7) Uani 1 1 d . . .
H135 H 0.6124 0.0553 0.5484 0.038 Uiso 1 1 calc R . .
C136 C 0.74868(18) 0.05512(5) 0.6056(2) 0.0251(6) Uani 1 1 d . . .
H136 H 0.7542 0.0626 0.6596 0.030 Uiso 1 1 calc R . .
P2 P 0.91851(4) 0.108383(11) 0.65058(4) 0.01314(12) Uani 1 1 d . . .
C211 C 1.00000(16) 0.12530(4) 0.62505(17) 0.0152(5) Uani 1 1 d . . .
C212 C 1.09114(17) 0.12261(5) 0.67841(18) 0.0214(6) Uani 1 1 d . . .
H212 H 1.1101 0.1114 0.7257 0.026 Uiso 1 1 calc R . .
C213 C 1.15379(18) 0.13636(5) 0.66228(19) 0.0249(6) Uani 1 1 d . . .
H213 H 1.2156 0.1348 0.6997 0.030 Uiso 1 1 calc R . .
C214 C 1.12715(19) 0.15239(5) 0.5921(2) 0.0257(6) Uani 1 1 d . . .
H214 H 1.1706 0.1616 0.5809 0.031 Uiso 1 1 calc R . .
C215 C 1.03692(19) 0.15494(5) 0.5384(2) 0.0239(6) Uani 1 1 d . . .
H215 H 1.0184 0.1659 0.4902 0.029 Uiso 1 1 calc R . .
C216 C 0.97343(18) 0.14150(5) 0.55509(19) 0.0205(6) Uani 1 1 d . . .
H216 H 0.9115 0.1434 0.5184 0.025 Uiso 1 1 calc R . .
C221 C 0.89599(16) 0.12437(4) 0.73463(17) 0.0151(5) Uani 1 1 d . . .
C222 C 0.90241(19) 0.14896(5) 0.74148(19) 0.0235(6) Uani 1 1 d . . .
H222 H 0.9199 0.1578 0.7015 0.028 Uiso 1 1 calc R . .
C223 C 0.8832(2) 0.16051(5) 0.8068(2) 0.0303(7) Uani 1 1 d . . .
H223 H 0.8873 0.1773 0.8114 0.036 Uiso 1 1 calc R . .
C224 C 0.8581(2) 0.14766(5) 0.8653(2) 0.0287(7) Uani 1 1 d . . .
H224 H 0.8449 0.1557 0.9099 0.034 Uiso 1 1 calc R . .
C225 C 0.85224(19) 0.12327(5) 0.8591(2) 0.0258(6) Uani 1 1 d . . .
H225 H 0.8354 0.1145 0.8996 0.031 Uiso 1 1 calc R . .
C226 C 0.87081(17) 0.11156(5) 0.79389(18) 0.0198(5) Uani 1 1 d . . .
H226 H 0.8664 0.0948 0.7896 0.024 Uiso 1 1 calc R . .
C231 C 0.81887(16) 0.10905(4) 0.54915(17) 0.0165(5) Uani 1 1 d . . .
C232 C 0.82307(17) 0.09910(5) 0.47266(18) 0.0199(5) Uani 1 1 d . . .
H232 H 0.8757 0.0910 0.4762 0.024 Uiso 1 1 calc R . .
C233 C 0.75033(18) 0.10100(5) 0.39166(19) 0.0246(6) Uani 1 1 d . . .
H233 H 0.7532 0.0944 0.3394 0.030 Uiso 1 1 calc R . .
C234 C 0.67327(19) 0.11254(6) 0.3869(2) 0.0310(7) Uani 1 1 d . . .
H234 H 0.6233 0.1138 0.3314 0.037 Uiso 1 1 calc R . .
C235 C 0.66885(19) 0.12227(6) 0.4627(2) 0.0351(8) Uani 1 1 d . . .
H235 H 0.6160 0.1303 0.4590 0.042 Uiso 1 1 calc R . .
C236 C 0.74130(17) 0.12044(5) 0.5442(2) 0.0246(6) Uani 1 1 d . . .
H236 H 0.7378 0.1269 0.5964 0.029 Uiso 1 1 calc R . .
N2 N 0.26982(14) 0.24937(4) -0.01249(14) 0.0175(4) Uani 1 1 d . . .
P3 P 0.28601(4) 0.275879(11) 0.02001(4) 0.01388(13) Uani 1 1 d . . .
C311 C 0.29970(16) 0.29373(4) -0.06488(17) 0.0152(5) Uani 1 1 d . . .
C312 C 0.27725(18) 0.31776(5) -0.07537(19) 0.0229(6) Uani 1 1 d . . .
H312 H 0.2564 0.3254 -0.0353 0.027 Uiso 1 1 calc R . .
C313 C 0.2854(2) 0.33060(5) -0.1444(2) 0.0291(7) Uani 1 1 d . . .
H313 H 0.2701 0.3470 -0.1516 0.035 Uiso 1 1 calc R . .
C314 C 0.3156(2) 0.31951(5) -0.2027(2) 0.0305(7) Uani 1 1 d . . .
H314 H 0.3211 0.3283 -0.2498 0.037 Uiso 1 1 calc R . .
C315 C 0.3380(2) 0.29574(5) -0.1931(2) 0.0285(7) Uani 1 1 d . . .
H315 H 0.3583 0.2882 -0.2338 0.034 Uiso 1 1 calc R . .
C316 C 0.33084(18) 0.28287(5) -0.12390(19) 0.0219(6) Uani 1 1 d . . .
H316 H 0.3472 0.2666 -0.1166 0.026 Uiso 1 1 calc R . .
C321 C 0.18955(16) 0.28726(5) 0.03465(18) 0.0190(5) Uani 1 1 d . . .
C322 C 0.10479(17) 0.27857(5) -0.01881(19) 0.0235(6) Uani 1 1 d . . .
H322 H 0.0987 0.2662 -0.0604 0.028 Uiso 1 1 calc R . .
C323 C 0.02885(19) 0.28813(6) -0.0110(2) 0.0329(7) Uani 1 1 d . . .
H323 H -0.0291 0.2822 -0.0472 0.039 Uiso 1 1 calc R . .
C324 C 0.0381(2) 0.30621(6) 0.0495(2) 0.0355(8) Uani 1 1 d . . .
H324 H -0.0137 0.3127 0.0545 0.043 Uiso 1 1 calc R . .
C325 C 0.1221(2) 0.31485(6) 0.1028(2) 0.0312(7) Uani 1 1 d . . .
H325 H 0.1281 0.3271 0.1447 0.037 Uiso 1 1 calc R . .
C326 C 0.19764(19) 0.30547(5) 0.0949(2) 0.0259(6) Uani 1 1 d . . .
H326 H 0.2553 0.3115 0.1308 0.031 Uiso 1 1 calc R . .
C331 C 0.38048(16) 0.28075(4) 0.12363(17) 0.0140(5) Uani 1 1 d . . .
C332 C 0.45422(16) 0.29433(5) 0.12741(18) 0.0190(5) Uani 1 1 d . . .
H332 H 0.4550 0.3013 0.0747 0.023 Uiso 1 1 calc R . .
C333 C 0.52600(18) 0.29759(5) 0.20859(19) 0.0243(6) Uani 1 1 d . . .
H333 H 0.5760 0.3068 0.2114 0.029 Uiso 1 1 calc R . .
C334 C 0.52522(18) 0.28751(5) 0.28560(19) 0.0260(6) Uani 1 1 d . . .
H334 H 0.5744 0.2900 0.3411 0.031 Uiso 1 1 calc R . .
C335 C 0.45262(18) 0.27382(5) 0.28189(18) 0.0228(6) Uani 1 1 d . . .
H335 H 0.4528 0.2667 0.3348 0.027 Uiso 1 1 calc R . .
C336 C 0.38019(17) 0.27046(5) 0.20182(17) 0.0184(5) Uani 1 1 d . . .
H336 H 0.3304 0.2612 0.1997 0.022 Uiso 1 1 calc R . .
P4 P 0.30681(4) 0.223102(12) 0.00389(4) 0.01477(13) Uani 1 1 d . . .
C411 C 0.22287(17) 0.20426(5) 0.01534(17) 0.0182(5) Uani 1 1 d . . .
C412 C 0.21578(19) 0.18022(5) -0.0059(2) 0.0269(6) Uani 1 1 d . . .
H412 H 0.2564 0.1730 -0.0271 0.032 Uiso 1 1 calc R . .
C413 C 0.1485(2) 0.16681(5) 0.0043(2) 0.0332(7) Uani 1 1 d . . .
H413 H 0.1434 0.1504 -0.0099 0.040 Uiso 1 1 calc R . .
C414 C 0.0893(2) 0.17721(6) 0.0348(2) 0.0343(7) Uani 1 1 d . . .
H414 H 0.0437 0.1678 0.0414 0.041 Uiso 1 1 calc R . .
C415 C 0.0951(2) 0.20107(6) 0.0558(2) 0.0322(7) Uani 1 1 d . . .
H415 H 0.0539 0.2081 0.0766 0.039 Uiso 1 1 calc R . .
C416 C 0.16237(18) 0.21456(5) 0.04604(19) 0.0246(6) Uani 1 1 d . . .
H416 H 0.1672 0.2310 0.0604 0.030 Uiso 1 1 calc R . .
C421 C 0.32594(18) 0.21236(5) -0.09052(18) 0.0202(6) Uani 1 1 d . . .
C422 C 0.3966(2) 0.19698(5) -0.0808(2) 0.0254(6) Uani 1 1 d . . .
H422 H 0.4379 0.1926 -0.0228 0.030 Uiso 1 1 calc R . .
C423 C 0.4067(2) 0.18809(5) -0.1561(2) 0.0342(8) Uani 1 1 d . . .
H423 H 0.4550 0.1777 -0.1494 0.041 Uiso 1 1 calc R . .
C424 C 0.3466(2) 0.19436(6) -0.2396(2) 0.0376(8) Uani 1 1 d . . .
H424 H 0.3535 0.1882 -0.2906 0.045 Uiso 1 1 calc R . .
C425 C 0.2759(2) 0.20965(6) -0.2504(2) 0.0361(8) Uani 1 1 d . . .
H425 H 0.2347 0.2138 -0.3086 0.043 Uiso 1 1 calc R . .
C426 C 0.2656(2) 0.21875(5) -0.17632(19) 0.0268(6) Uani 1 1 d . . .
H426 H 0.2176 0.2293 -0.1837 0.032 Uiso 1 1 calc R . .
C431 C 0.40891(16) 0.21934(4) 0.10068(17) 0.0157(5) Uani 1 1 d . . .
C432 C 0.48626(17) 0.23094(5) 0.10254(18) 0.0194(5) Uani 1 1 d . . .
H432 H 0.4836 0.2403 0.0532 0.023 Uiso 1 1 calc R . .
C433 C 0.56628(18) 0.22868(5) 0.1764(2) 0.0251(6) Uani 1 1 d . . .
H433 H 0.6189 0.2363 0.1775 0.030 Uiso 1 1 calc R . .
C434 C 0.56940(19) 0.21526(6) 0.2485(2) 0.0284(7) Uani 1 1 d . . .
H434 H 0.6245 0.2137 0.2990 0.034 Uiso 1 1 calc R . .
C435 C 0.49324(19) 0.20406(5) 0.24819(19) 0.0257(6) Uani 1 1 d . . .
H435 H 0.4960 0.1951 0.2986 0.031 Uiso 1 1 calc R . .
C436 C 0.41307(17) 0.20595(5) 0.17386(18) 0.0199(5) Uani 1 1 d . . .
H436 H 0.3609 0.1981 0.1729 0.024 Uiso 1 1 calc R . .
N3 N 0.44981(13) 0.07896(4) 0.20300(14) 0.0159(4) Uani 1 1 d . . .
P5 P 0.41245(4) 0.104249(11) 0.16456(4) 0.01296(12) Uani 1 1 d . . .
C511 C 0.38655(16) 0.12152(4) 0.24437(17) 0.0151(5) Uani 1 1 d . . .
C512 C 0.43508(17) 0.11831(5) 0.33547(18) 0.0192(5) Uani 1 1 d . . .
H512 H 0.4797 0.1063 0.3563 0.023 Uiso 1 1 calc R . .
C513 C 0.41788(19) 0.13275(5) 0.3958(2) 0.0267(6) Uani 1 1 d . . .
H513 H 0.4511 0.1306 0.4580 0.032 Uiso 1 1 calc R . .
C514 C 0.3534(2) 0.15014(5) 0.3667(2) 0.0293(7) Uani 1 1 d . . .
H514 H 0.3426 0.1600 0.4087 0.035 Uiso 1 1 calc R . .
C515 C 0.3044(2) 0.15333(5) 0.2764(2) 0.0304(7) Uani 1 1 d . . .
H515 H 0.2592 0.1652 0.2563 0.036 Uiso 1 1 calc R . .
C516 C 0.32096(18) 0.13922(5) 0.21512(19) 0.0230(6) Uani 1 1 d . . .
H516 H 0.2877 0.1416 0.1530 0.028 Uiso 1 1 calc R . .
C521 C 0.49622(15) 0.12052(4) 0.14117(16) 0.0145(5) Uani 1 1 d . . .
C522 C 0.55487(16) 0.10816(5) 0.11335(17) 0.0173(5) Uani 1 1 d . . .
H522 H 0.5508 0.0914 0.1076 0.021 Uiso 1 1 calc R . .
C523 C 0.61920(17) 0.12040(5) 0.09401(19) 0.0220(6) Uani 1 1 d . . .
H523 H 0.6598 0.1119 0.0761 0.026 Uiso 1 1 calc R . .
C524 C 0.62425(18) 0.14480(5) 0.10069(19) 0.0234(6) Uani 1 1 d . . .
H524 H 0.6679 0.1531 0.0867 0.028 Uiso 1 1 calc R . .
C525 C 0.56592(18) 0.15734(5) 0.1277(2) 0.0245(6) Uani 1 1 d . . .
H525 H 0.5697 0.1741 0.1323 0.029 Uiso 1 1 calc R . .
C526 C 0.50181(17) 0.14517(5) 0.14815(19) 0.0208(6) Uani 1 1 d . . .
H526 H 0.4619 0.1537 0.1668 0.025 Uiso 1 1 calc R . .
C531 C 0.31127(16) 0.10437(4) 0.06512(16) 0.0145(5) Uani 1 1 d . . .
C532 C 0.23291(16) 0.09549(5) 0.07032(18) 0.0178(5) Uani 1 1 d . . .
H532 H 0.2351 0.0888 0.1246 0.021 Uiso 1 1 calc R . .
C533 C 0.15260(17) 0.09640(5) -0.00340(19) 0.0226(6) Uani 1 1 d . . .
H533 H 0.0992 0.0906 0.0002 0.027 Uiso 1 1 calc R . .
C534 C 0.15024(18) 0.10588(5) -0.08291(19) 0.0250(6) Uani 1 1 d . . .
H534 H 0.0951 0.1065 -0.1337 0.030 Uiso 1 1 calc R . .
C535 C 0.22799(18) 0.11445(6) -0.08855(19) 0.0267(6) Uani 1 1 d . . .
H535 H 0.2258 0.1208 -0.1433 0.032 Uiso 1 1 calc R . .
C536 C 0.30888(17) 0.11378(5) -0.01449(17) 0.0196(5) Uani 1 1 d . . .
H536 H 0.3621 0.1197 -0.0182 0.024 Uiso 1 1 calc R . .
P6 P 0.44097(4) 0.051403(11) 0.18197(4) 0.01392(13) Uani 1 1 d . . .
C611 C 0.42448(16) 0.03634(5) 0.27132(17) 0.0166(5) Uani 1 1 d . . .
C612 C 0.39551(17) 0.04959(5) 0.32679(18) 0.0213(6) Uani 1 1 d . . .
H612 H 0.3846 0.0661 0.3165 0.026 Uiso 1 1 calc R . .
C613 C 0.38241(19) 0.03879(5) 0.39720(19) 0.0263(6) Uani 1 1 d . . .
H613 H 0.3615 0.0479 0.4341 0.032 Uiso 1 1 calc R . .
C614 C 0.3998(2) 0.01489(5) 0.4133(2) 0.0312(7) Uani 1 1 d . . .
H614 H 0.3908 0.0075 0.4614 0.037 Uiso 1 1 calc R . .
C615 C 0.4302(2) 0.00171(5) 0.3594(2) 0.0372(8) Uani 1 1 d . . .
H615 H 0.4428 -0.0147 0.3712 0.045 Uiso 1 1 calc R . .
C616 C 0.4425(2) 0.01213(5) 0.2886(2) 0.0294(7) Uani 1 1 d . . .
H616 H 0.4631 0.0029 0.2518 0.035 Uiso 1 1 calc R . .
C621 C 0.35239(16) 0.04335(4) 0.07787(17) 0.0154(5) Uani 1 1 d . . .
C622 C 0.35675(18) 0.05149(5) -0.00125(18) 0.0210(6) Uani 1 1 d . . .
H622 H 0.4068 0.0606 0.0010 0.025 Uiso 1 1 calc R . .
C623 C 0.28871(19) 0.04633(5) -0.08258(19) 0.0252(6) Uani 1 1 d . . .
H623 H 0.2915 0.0521 -0.1361 0.030 Uiso 1 1 calc R . .
C624 C 0.21660(19) 0.03280(5) -0.0858(2) 0.0277(6) Uani 1 1 d . . .
H624 H 0.1694 0.0294 -0.1417 0.033 Uiso 1 1 calc R . .
C625 C 0.21263(19) 0.02417(6) -0.0083(2) 0.0306(7) Uani 1 1 d . . .
H625 H 0.1634 0.0146 -0.0113 0.037 Uiso 1 1 calc R . .
C626 C 0.28003(18) 0.02940(5) 0.0738(2) 0.0243(6) Uani 1 1 d . . .
H626 H 0.2770 0.0235 0.1271 0.029 Uiso 1 1 calc R . .
C631 C 0.54216(16) 0.03991(5) 0.17610(17) 0.0170(5) Uani 1 1 d . . .
C632 C 0.62335(17) 0.05178(5) 0.21953(18) 0.0206(6) Uani 1 1 d . . .
H632 H 0.6255 0.0659 0.2523 0.025 Uiso 1 1 calc R . .
C633 C 0.70101(18) 0.04291(6) 0.2147(2) 0.0286(7) Uani 1 1 d . . .
H633 H 0.7563 0.0510 0.2437 0.034 Uiso 1 1 calc R . .
C634 C 0.69819(19) 0.02240(6) 0.1679(2) 0.0292(7) Uani 1 1 d . . .
H634 H 0.7514 0.0166 0.1640 0.035 Uiso 1 1 calc R . .
C635 C 0.6190(2) 0.01024(5) 0.1269(2) 0.0317(7) Uani 1 1 d . . .
H635 H 0.6180 -0.0042 0.0964 0.038 Uiso 1 1 calc R . .
C636 C 0.54024(18) 0.01905(5) 0.1301(2) 0.0249(6) Uani 1 1 d . . .
H636 H 0.4853 0.0108 0.1009 0.030 Uiso 1 1 calc R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1A 0.01919(17) 0.01575(18) 0.01486(19) -0.00083(15) 0.00735(15) -0.00037(14)
Fe2A 0.02297(19) 0.01458(19) 0.0222(2) -0.00028(16) 0.00772(17) -0.00003(15)
B1A 0.0196(15) 0.0243(17) 0.0280(18) -0.0020(14) 0.0070(13) 0.0002(12)
B2A 0.0270(16) 0.0247(17) 0.0172(16) -0.0037(14) 0.0016(13) 0.0054(13)
B3A 0.0277(16) 0.0175(15) 0.0190(16) -0.0016(13) 0.0081(13) 0.0020(12)
B4A 0.0184(13) 0.0181(15) 0.0171(15) -0.0022(12) 0.0091(12) -0.0004(11)
B5A 0.0209(15) 0.0258(17) 0.032(2) -0.0027(15) 0.0096(14) 0.0061(13)
C6A 0.0307(15) 0.0182(14) 0.0207(16) 0.0023(12) 0.0031(13) 0.0059(12)
B7A 0.0337(18) 0.0229(17) 0.0185(17) 0.0042(14) 0.0105(14) 0.0026(13)
B8A 0.0234(15) 0.0196(15) 0.0209(16) 0.0001(13) 0.0127(13) 0.0008(12)
B10A 0.0227(15) 0.0208(16) 0.0261(18) -0.0012(14) 0.0145(14) 0.0010(12)
C11A 0.0227(14) 0.0177(13) 0.0261(16) -0.0055(12) 0.0059(12) -0.0014(11)
O11A 0.0215(10) 0.0331(12) 0.0546(16) -0.0060(11) 0.0090(10) 0.0041(9)
C12A 0.0207(13) 0.0237(15) 0.0174(14) -0.0017(12) 0.0085(11) -0.0003(11)
O12A 0.0355(11) 0.0211(11) 0.0296(12) -0.0068(9) 0.0125(10) -0.0042(9)
C13A 0.0420(17) 0.0190(14) 0.0255(17) -0.0027(13) 0.0137(14) -0.0066(12)
O13A 0.097(2) 0.0415(15) 0.0239(13) -0.0015(11) 0.0316(14) -0.0188(14)
C21A 0.0408(18) 0.0200(15) 0.0321(19) -0.0046(14) 0.0041(15) -0.0006(13)
O21A 0.0624(17) 0.0339(14) 0.0406(16) 0.0001(12) -0.0144(13) 0.0122(12)
C22A 0.0413(17) 0.0177(14) 0.0295(17) -0.0011(13) 0.0153(14) -0.0064(12)
O22A 0.0602(16) 0.0407(14) 0.0540(16) 0.0006(12) 0.0412(14) -0.0132(12)
C23A 0.0296(15) 0.0187(14) 0.046(2) -0.0074(14) 0.0160(15) 0.0023(12)
O23A 0.0471(14) 0.0369(14) 0.080(2) -0.0147(13) 0.0456(15) 0.0012(11)
C24A 0.0313(15) 0.0295(16) 0.0243(16) 0.0001(13) 0.0138(13) -0.0055(13)
O24A 0.0429(14) 0.0563(16) 0.0288(13) -0.0146(12) 0.0075(11) -0.0218(12)
Fe1B 0.01785(17) 0.01538(18) 0.01497(19) 0.00092(16) 0.00462(15) -0.00234(14)
Fe2B 0.01727(17) 0.0237(2) 0.01341(19) -0.00104(16) 0.00400(15) -0.00190(15)
B1B 0.0280(16) 0.0154(15) 0.0233(17) 0.0034(13) 0.0067(14) -0.0028(12)
B2B 0.0273(16) 0.0185(16) 0.0278(19) 0.0014(14) 0.0034(14) 0.0045(13)
B3B 0.0236(15) 0.0216(16) 0.0238(18) -0.0037(14) 0.0047(13) 0.0031(12)
B4B 0.0171(13) 0.0184(15) 0.0156(15) -0.0020(12) 0.0033(12) -0.0029(11)
B5B 0.0351(18) 0.0232(17) 0.0172(17) 0.0039(14) 0.0079(14) -0.0027(14)
C6B 0.0230(14) 0.0235(15) 0.0205(16) 0.0022(13) -0.0011(12) 0.0019(12)
B7B 0.0217(15) 0.0244(17) 0.0254(18) -0.0036(14) 0.0058(13) 0.0031(13)
B8B 0.0197(14) 0.0248(16) 0.0167(16) 0.0000(13) 0.0052(12) 0.0002(12)
B10B 0.0235(15) 0.0202(15) 0.0135(15) -0.0001(12) 0.0037(12) -0.0031(12)
C11B 0.0269(14) 0.0242(15) 0.0228(16) -0.0008(13) 0.0048(12) -0.0085(12)
O11B 0.0577(15) 0.0368(13) 0.0237(12) 0.0085(11) 0.0073(11) -0.0210(11)
C12B 0.0227(13) 0.0170(13) 0.0201(14) 0.0048(11) 0.0082(12) 0.0017(10)
O12B 0.0260(10) 0.0254(11) 0.0229(11) -0.0039(9) 0.0017(9) -0.0048(8)
C13B 0.0267(14) 0.0166(13) 0.0278(16) 0.0027(12) 0.0078(13) -0.0035(11)
O13B 0.0332(11) 0.0245(11) 0.0575(16) -0.0038(11) 0.0276(11) 0.0008(9)
C21B 0.0181(13) 0.0366(17) 0.0156(14) -0.0047(13) 0.0035(11) -0.0051(12)
O21B 0.0268(11) 0.0360(12) 0.0266(12) 0.0037(10) 0.0039(9) 0.0025(9)
C22B 0.0223(13) 0.0236(15) 0.0198(14) -0.0021(12) 0.0050(11) -0.0009(11)
O22B 0.0265(10) 0.0372(12) 0.0274(11) -0.0007(10) 0.0142(9) -0.0026(9)
C23B 0.0225(13) 0.0272(15) 0.0169(14) -0.0001(12) 0.0026(11) 0.0024(11)
O23B 0.0328(11) 0.0468(14) 0.0224(11) 0.0028(10) 0.0157(10) 0.0058(10)
C24B 0.0260(14) 0.0355(18) 0.0211(15) -0.0054(14) 0.0121(12) -0.0031(12)
O24B 0.0431(13) 0.0314(13) 0.0430(14) -0.0124(11) 0.0217(11) -0.0109(10)
Fe1C 0.01474(16) 0.01416(18) 0.01698(19) -0.00159(15) 0.00500(15) -0.00102(14)
Fe2C 0.02167(18) 0.01446(18) 0.0182(2) -0.00086(16) 0.00941(16) -0.00263(14)
B1C 0.0221(15) 0.0221(16) 0.0200(17) 0.0007(14) 0.0044(13) -0.0028(12)
B2C 0.0269(17) 0.0212(17) 0.031(2) -0.0022(15) -0.0072(15) 0.0015(13)
B3C 0.0146(14) 0.0249(17) 0.0284(18) -0.0061(14) 0.0048(13) -0.0007(12)
B4C 0.0189(14) 0.0159(14) 0.0173(15) -0.0026(12) 0.0085(12) -0.0026(11)
B5C 0.0328(18) 0.0243(18) 0.0226(18) 0.0072(15) -0.0014(15) -0.0041(14)
C6C 0.0319(17) 0.0186(15) 0.049(2) 0.0012(16) -0.0095(16) 0.0042(13)
B7C 0.0216(16) 0.0293(19) 0.040(2) -0.0127(17) -0.0021(15) 0.0068(14)
B8C 0.0183(14) 0.0272(17) 0.0255(18) -0.0070(14) 0.0094(13) 0.0009(12)
B10C 0.0214(14) 0.0212(16) 0.0203(16) 0.0049(13) 0.0073(13) -0.0016(12)
C11C 0.0263(14) 0.0201(14) 0.0278(17) -0.0041(13) 0.0114(13) -0.0068(11)
O11C 0.0600(15) 0.0371(13) 0.0243(12) -0.0060(10) 0.0216(11) -0.0177(11)
C12C 0.0166(12) 0.0239(15) 0.0213(15) 0.0007(12) -0.0009(11) -0.0004(10)
O12C 0.0391(12) 0.0157(10) 0.0391(14) -0.0015(10) -0.0024(10) -0.0042(9)
C13C 0.0244(14) 0.0172(13) 0.0226(15) -0.0054(12) 0.0081(12) -0.0028(10)
O13C 0.0203(10) 0.0364(13) 0.0484(15) -0.0120(11) 0.0125(10) 0.0005(9)
C21C 0.0303(15) 0.0251(15) 0.0258(16) 0.0022(13) 0.0088(13) -0.0071(12)
O21C 0.0379(13) 0.0447(15) 0.0431(15) 0.0191(13) 0.0050(11) 0.0061(11)
C22C 0.0260(14) 0.0151(13) 0.0285(16) -0.0004(12) 0.0110(12) 0.0008(11)
O22C 0.0447(13) 0.0338(13) 0.0505(15) -0.0027(11) 0.0345(12) 0.0035(10)
C23C 0.0380(16) 0.0200(14) 0.0283(17) -0.0058(13) 0.0173(14) -0.0094(12)
O23C 0.0656(16) 0.0402(14) 0.0471(15) -0.0148(12) 0.0444(14) -0.0226(12)
C24C 0.0318(15) 0.0198(14) 0.0258(16) -0.0008(12) 0.0172(13) -0.0019(12)
O24C 0.0337(12) 0.0429(14) 0.0306(13) -0.0148(11) 0.0110(10) -0.0160(10)
N1 0.0170(10) 0.0141(10) 0.0155(11) 0.0007(9) 0.0047(9) -0.0006(8)
P1 0.0153(3) 0.0131(3) 0.0135(3) -0.0005(3) 0.0057(3) -0.0013(2)
C111 0.0216(12) 0.0152(12) 0.0157(13) -0.0007(11) 0.0079(11) 0.0015(10)
C112 0.0266(14) 0.0205(14) 0.0204(15) 0.0029(12) 0.0077(12) -0.0035(11)
C113 0.0348(16) 0.0289(16) 0.0168(15) 0.0024(13) 0.0063(13) 0.0012(13)
C114 0.0452(18) 0.0291(17) 0.0209(16) 0.0069(13) 0.0182(14) 0.0005(14)
C115 0.053(2) 0.0278(17) 0.0310(18) 0.0009(14) 0.0229(16) -0.0152(15)
C116 0.0382(16) 0.0245(15) 0.0220(15) -0.0023(13) 0.0143(13) -0.0110(12)
C121 0.0154(11) 0.0169(13) 0.0157(13) 0.0001(11) 0.0041(10) -0.0005(9)
C122 0.0281(15) 0.0156(14) 0.049(2) -0.0010(14) 0.0196(15) -0.0039(11)
C123 0.0361(17) 0.0136(14) 0.064(2) -0.0045(15) 0.0240(17) 0.0027(12)
C124 0.0256(15) 0.0282(16) 0.046(2) -0.0054(15) 0.0182(14) 0.0042(12)
C125 0.0301(15) 0.0267(16) 0.049(2) -0.0013(15) 0.0267(15) -0.0022(12)
C126 0.0276(14) 0.0188(14) 0.0370(18) -0.0012(13) 0.0194(13) -0.0013(11)
C131 0.0176(12) 0.0141(12) 0.0173(13) -0.0008(10) 0.0058(10) -0.0034(9)
C132 0.0249(13) 0.0200(14) 0.0193(14) 0.0018(12) 0.0098(12) 0.0020(11)
C133 0.0336(16) 0.0248(15) 0.0180(15) -0.0011(13) 0.0016(12) 0.0021(12)
C134 0.0238(14) 0.0254(16) 0.0286(17) -0.0006(14) -0.0060(13) -0.0017(12)
C135 0.0183(13) 0.0299(16) 0.044(2) -0.0060(15) 0.0095(13) -0.0003(12)
C136 0.0224(13) 0.0256(15) 0.0285(16) -0.0069(13) 0.0113(12) -0.0022(11)
P2 0.0137(3) 0.0134(3) 0.0120(3) -0.0001(3) 0.0047(2) -0.0003(2)
C211 0.0180(12) 0.0135(12) 0.0146(13) -0.0030(10) 0.0071(10) -0.0022(9)
C212 0.0204(13) 0.0260(15) 0.0167(14) 0.0020(12) 0.0062(11) -0.0028(11)
C213 0.0185(13) 0.0310(16) 0.0242(16) -0.0004(13) 0.0074(12) -0.0057(11)
C214 0.0299(15) 0.0205(14) 0.0331(17) -0.0011(13) 0.0194(13) -0.0057(11)
C215 0.0322(15) 0.0170(14) 0.0261(16) 0.0042(12) 0.0156(13) 0.0013(11)
C216 0.0220(13) 0.0155(13) 0.0236(15) 0.0043(11) 0.0088(11) 0.0033(10)
C221 0.0146(11) 0.0173(13) 0.0124(12) -0.0004(10) 0.0044(10) -0.0003(9)
C222 0.0362(15) 0.0149(13) 0.0238(15) 0.0003(12) 0.0167(13) -0.0017(11)
C223 0.0472(18) 0.0177(14) 0.0325(18) -0.0065(13) 0.0227(15) -0.0028(13)
C224 0.0377(16) 0.0283(16) 0.0269(16) -0.0096(13) 0.0202(14) -0.0040(13)
C225 0.0339(15) 0.0264(15) 0.0231(15) -0.0040(13) 0.0176(13) -0.0071(12)
C226 0.0261(13) 0.0151(13) 0.0201(14) -0.0014(11) 0.0111(11) -0.0048(10)
C231 0.0143(11) 0.0164(13) 0.0163(13) 0.0004(11) 0.0036(10) -0.0015(9)
C232 0.0226(13) 0.0195(13) 0.0171(14) -0.0015(11) 0.0075(11) -0.0006(10)
C233 0.0291(14) 0.0260(15) 0.0155(14) -0.0029(12) 0.0054(12) -0.0086(12)
C234 0.0220(14) 0.0378(18) 0.0201(15) 0.0004(14) -0.0054(12) -0.0021(12)
C235 0.0180(14) 0.045(2) 0.0335(18) -0.0072(16) 0.0010(13) 0.0059(13)
C236 0.0199(13) 0.0303(16) 0.0225(15) -0.0070(13) 0.0074(12) 0.0005(11)
N2 0.0184(10) 0.0167(11) 0.0144(11) 0.0004(9) 0.0032(9) -0.0006(8)
P3 0.0136(3) 0.0147(3) 0.0126(3) 0.0000(3) 0.0045(2) -0.0008(2)
C311 0.0139(11) 0.0152(12) 0.0127(13) 0.0008(10) 0.0013(10) -0.0007(9)
C312 0.0290(14) 0.0177(13) 0.0206(15) -0.0013(12) 0.0084(12) -0.0015(11)
C313 0.0414(17) 0.0161(14) 0.0262(16) 0.0033(13) 0.0096(14) -0.0020(12)
C314 0.0406(17) 0.0269(16) 0.0228(16) 0.0079(13) 0.0114(14) -0.0038(13)
C315 0.0388(17) 0.0285(16) 0.0240(16) 0.0063(13) 0.0187(14) 0.0046(13)
C316 0.0249(13) 0.0206(14) 0.0217(15) 0.0044(12) 0.0109(12) 0.0030(11)
C321 0.0158(12) 0.0228(14) 0.0178(14) 0.0039(11) 0.0063(11) 0.0043(10)
C322 0.0186(13) 0.0329(16) 0.0165(14) 0.0048(12) 0.0045(11) 0.0030(11)
C323 0.0174(13) 0.050(2) 0.0296(17) 0.0095(16) 0.0078(12) 0.0050(13)
C324 0.0284(16) 0.046(2) 0.0391(19) 0.0114(16) 0.0204(15) 0.0159(14)
C325 0.0334(16) 0.0335(17) 0.0313(18) 0.0020(14) 0.0178(14) 0.0108(13)
C326 0.0238(14) 0.0284(16) 0.0266(16) -0.0015(13) 0.0112(12) 0.0044(11)
C331 0.0153(11) 0.0140(12) 0.0126(12) -0.0003(10) 0.0055(10) 0.0012(9)
C332 0.0185(12) 0.0172(13) 0.0205(14) -0.0012(11) 0.0071(11) -0.0001(10)
C333 0.0182(13) 0.0272(15) 0.0259(16) -0.0048(13) 0.0068(12) -0.0035(11)
C334 0.0179(13) 0.0335(16) 0.0196(15) -0.0071(13) 0.0001(11) 0.0016(11)
C335 0.0237(13) 0.0320(16) 0.0122(13) 0.0025(12) 0.0066(11) 0.0055(11)
C336 0.0188(12) 0.0219(14) 0.0150(13) -0.0009(11) 0.0071(10) 0.0004(10)
P4 0.0161(3) 0.0150(3) 0.0126(3) -0.0002(3) 0.0052(3) -0.0020(2)
C411 0.0212(12) 0.0162(13) 0.0134(13) 0.0024(11) 0.0028(10) -0.0027(10)
C412 0.0261(14) 0.0163(14) 0.0357(18) 0.0012(13) 0.0094(13) 0.0001(11)
C413 0.0329(16) 0.0147(14) 0.046(2) 0.0047(14) 0.0097(15) -0.0058(12)
C414 0.0280(15) 0.0302(17) 0.043(2) 0.0081(15) 0.0124(15) -0.0118(13)
C415 0.0297(15) 0.0369(18) 0.0346(18) -0.0015(15) 0.0176(14) -0.0110(13)
C416 0.0273(14) 0.0227(14) 0.0257(16) -0.0057(12) 0.0123(12) -0.0081(11)
C421 0.0252(13) 0.0189(13) 0.0184(14) -0.0047(11) 0.0107(11) -0.0077(11)
C422 0.0343(15) 0.0196(14) 0.0262(16) -0.0028(12) 0.0161(13) -0.0037(12)
C423 0.0466(19) 0.0233(16) 0.045(2) -0.0109(15) 0.0316(17) -0.0082(14)
C424 0.063(2) 0.0316(18) 0.0296(19) -0.0167(15) 0.0308(18) -0.0208(16)
C425 0.052(2) 0.0395(19) 0.0160(15) -0.0069(14) 0.0121(15) -0.0178(16)
C426 0.0317(15) 0.0302(16) 0.0178(15) -0.0030(13) 0.0090(12) -0.0077(12)
C431 0.0179(12) 0.0151(12) 0.0145(13) -0.0022(10) 0.0070(10) 0.0018(9)
C432 0.0188(12) 0.0215(14) 0.0198(14) -0.0031(11) 0.0095(11) -0.0001(10)
C433 0.0182(13) 0.0281(15) 0.0277(16) -0.0075(13) 0.0079(12) 0.0022(11)
C434 0.0217(14) 0.0366(18) 0.0188(15) -0.0058(13) -0.0005(12) 0.0084(12)
C435 0.0306(15) 0.0270(15) 0.0154(14) 0.0031(12) 0.0046(12) 0.0067(12)
C436 0.0225(13) 0.0204(13) 0.0157(14) -0.0022(11) 0.0065(11) 0.0000(10)
N3 0.0169(10) 0.0142(10) 0.0145(11) 0.0003(9) 0.0042(9) -0.0014(8)
P5 0.0143(3) 0.0127(3) 0.0117(3) -0.0004(3) 0.0050(2) -0.0009(2)
C511 0.0171(12) 0.0138(12) 0.0152(13) -0.0032(10) 0.0073(10) -0.0045(9)
C512 0.0213(13) 0.0203(13) 0.0161(14) -0.0001(11) 0.0074(11) -0.0010(10)
C513 0.0321(15) 0.0320(16) 0.0160(14) -0.0051(13) 0.0097(12) -0.0061(13)
C514 0.0360(16) 0.0287(16) 0.0289(17) -0.0138(14) 0.0188(14) -0.0032(13)
C515 0.0318(16) 0.0267(16) 0.0346(18) -0.0062(14) 0.0152(14) 0.0076(12)
C516 0.0258(14) 0.0224(14) 0.0194(15) -0.0002(12) 0.0074(12) 0.0046(11)
C521 0.0140(11) 0.0156(12) 0.0110(12) 0.0002(10) 0.0020(10) -0.0017(9)
C522 0.0195(12) 0.0162(13) 0.0152(13) -0.0019(11) 0.0059(10) -0.0012(10)
C523 0.0200(13) 0.0246(15) 0.0239(15) -0.0020(12) 0.0114(12) -0.0020(11)
C524 0.0204(13) 0.0252(15) 0.0240(15) 0.0011(12) 0.0083(12) -0.0085(11)
C525 0.0291(14) 0.0159(13) 0.0285(16) -0.0002(12) 0.0113(13) -0.0047(11)
C526 0.0225(13) 0.0164(13) 0.0245(15) -0.0008(12) 0.0104(12) 0.0001(10)
C531 0.0146(11) 0.0152(12) 0.0114(12) -0.0029(10) 0.0027(10) 0.0005(9)
C532 0.0204(12) 0.0183(13) 0.0148(13) 0.0007(11) 0.0072(11) -0.0023(10)
C533 0.0175(12) 0.0271(15) 0.0235(15) -0.0051(12) 0.0084(11) -0.0047(11)
C534 0.0195(13) 0.0368(17) 0.0142(14) -0.0018(13) 0.0019(11) -0.0049(12)
C535 0.0222(13) 0.0410(18) 0.0124(14) 0.0048(13) 0.0019(11) -0.0051(12)
C536 0.0162(12) 0.0262(14) 0.0152(13) -0.0011(12) 0.0050(10) -0.0035(10)
P6 0.0151(3) 0.0124(3) 0.0134(3) -0.0004(3) 0.0048(3) -0.0009(2)
C611 0.0155(11) 0.0169(13) 0.0132(13) 0.0012(11) 0.0014(10) -0.0032(9)
C612 0.0239(13) 0.0196(14) 0.0223(15) 0.0043(12) 0.0112(12) 0.0024(11)
C613 0.0310(15) 0.0299(16) 0.0219(15) 0.0053(13) 0.0147(13) 0.0032(12)
C614 0.0440(18) 0.0280(17) 0.0208(16) 0.0048(13) 0.0120(14) -0.0069(13)
C615 0.069(2) 0.0153(15) 0.0251(17) 0.0017(13) 0.0158(17) -0.0056(14)
C616 0.0514(19) 0.0142(14) 0.0224(16) -0.0001(12) 0.0143(14) -0.0008(13)
C621 0.0163(11) 0.0148(12) 0.0131(13) -0.0020(10) 0.0036(10) 0.0008(9)
C622 0.0253(13) 0.0186(13) 0.0197(14) -0.0010(12) 0.0094(11) -0.0033(11)
C623 0.0353(16) 0.0223(15) 0.0167(14) 0.0005(12) 0.0089(12) 0.0030(12)
C624 0.0239(14) 0.0288(16) 0.0203(15) -0.0050(13) -0.0020(12) 0.0020(12)
C625 0.0211(14) 0.0389(18) 0.0275(17) -0.0027(14) 0.0051(12) -0.0110(12)
C626 0.0234(13) 0.0275(15) 0.0218(15) -0.0007(12) 0.0090(12) -0.0052(11)
C631 0.0171(12) 0.0176(13) 0.0150(13) 0.0037(11) 0.0049(10) 0.0036(10)
C632 0.0212(13) 0.0199(14) 0.0192(14) 0.0032(12) 0.0067(11) 0.0003(10)
C633 0.0176(13) 0.0366(17) 0.0287(17) 0.0082(14) 0.0062(12) 0.0017(12)
C634 0.0229(14) 0.0344(17) 0.0334(18) 0.0089(14) 0.0143(13) 0.0118(12)
C635 0.0328(16) 0.0251(16) 0.0381(19) -0.0005(14) 0.0150(14) 0.0110(13)
C636 0.0216(13) 0.0209(14) 0.0316(17) -0.0033(13) 0.0098(12) 0.0004(11)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1A C12A 1.761(3) . ?
Fe1A C13A 1.779(3) . ?
Fe1A C11A 1.789(3) . ?
Fe1A B4A 1.996(3) . ?
Fe1A B8A 2.205(3) . ?
Fe1A B10A 2.213(3) . ?
Fe1A Fe2A 2.7033(6) . ?
Fe2A C24A 1.773(3) . ?
Fe2A C23A 1.799(3) . ?
Fe2A C22A 1.803(3) . ?
Fe2A C21A 1.810(3) . ?
Fe2A B4A 2.140(3) . ?
B1A B2A 1.738(5) . ?
B1A B4A 1.753(4) . ?
B1A B10A 1.786(5) . ?
B1A B3A 1.801(4) . ?
B1A B5A 1.812(5) . ?
B1A H1A 1.12(3) . ?
B2A C6A 1.666(5) . ?
B2A B3A 1.743(4) . ?
B2A B5A 1.778(5) . ?
B2A B7A 1.784(5) . ?
B2A H2A 1.14(3) . ?
B3A B4A 1.763(4) . ?
B3A B8A 1.791(5) . ?
B3A B7A 1.819(5) . ?
B3A H3A 1.16(3) . ?
B4A B10A 1.772(4) . ?
B4A B8A 1.778(4) . ?
B5A C6A 1.732(5) . ?
B5A B10A 1.876(5) . ?
B5A H5A 1.13(3) . ?
B5A H1MA 1.30(3) . ?
C6A B7A 1.723(4) . ?
C6A H61A 0.89(3) . ?
C6A H62A 0.94(3) . ?
B7A B8A 1.880(5) . ?
B7A H7A 1.07(3) . ?
B7A H2MA 1.26(3) . ?
B8A H2MA 1.24(3) . ?
B8A H8A 1.09(3) . ?
B10A H1MA 1.33(3) . ?
B10A H10A 1.07(3) . ?
C11A O11A 1.144(3) . ?
C12A O12A 1.160(3) . ?
C13A O13A 1.144(4) . ?
C21A O21A 1.140(4) . ?
C22A O22A 1.142(4) . ?
C23A O23A 1.141(4) . ?
C24A O24A 1.139(4) . ?
Fe1B C12B 1.763(3) . ?
Fe1B C13B 1.782(3) . ?
Fe1B C11B 1.783(3) . ?
Fe1B B4B 1.993(3) . ?
Fe1B B10B 2.232(3) . ?
Fe1B B8B 2.241(3) . ?
Fe1B Fe2B 2.6853(6) . ?
Fe2B C24B 1.777(3) . ?
Fe2B C23B 1.800(3) . ?
Fe2B C22B 1.801(3) . ?
Fe2B C21B 1.807(3) . ?
Fe2B B4B 2.137(3) . ?
B1B B2B 1.747(5) . ?
B1B B4B 1.757(4) . ?
B1B B10B 1.790(5) . ?
B1B B3B 1.804(5) . ?
B1B B5B 1.828(5) . ?
B1B H1B 1.06(3) . ?
B2B C6B 1.660(5) . ?
B2B B3B 1.739(5) . ?
B2B B7B 1.778(5) . ?
B2B B5B 1.791(5) . ?
B2B H2B 1.10(3) . ?
B3B B4B 1.768(4) . ?
B3B B8B 1.787(5) . ?
B3B B7B 1.812(5) . ?
B3B H3B 1.11(3) . ?
B4B B10B 1.773(4) . ?
B4B B8B 1.785(4) . ?
B5B C6B 1.728(4) . ?
B5B B10B 1.876(5) . ?
B5B H5B 1.02(3) . ?
B5B H1MB 1.27(3) . ?
C6B B7B 1.726(5) . ?
C6B H61B 0.95(3) . ?
C6B H62B 0.90(3) . ?
B7B B8B 1.885(5) . ?
B7B H7B 1.08(3) . ?
B7B H2MB 1.24(3) . ?
B8B H2MB 1.30(3) . ?
B8B H8B 1.09(3) . ?
B10B H1MB 1.27(3) . ?
B10B H10B 1.11(3) . ?
C11B O11B 1.151(3) . ?
C12B O12B 1.153(3) . ?
C13B O13B 1.152(3) . ?
C21B O21B 1.147(3) . ?
C22B O22B 1.147(3) . ?
C23B O23B 1.146(3) . ?
C24B O24B 1.152(4) . ?
Fe1C C12C 1.762(3) . ?
Fe1C C13C 1.781(3) . ?
Fe1C C11C 1.783(3) . ?
Fe1C B4C 1.988(3) . ?
Fe1C B10C 2.221(3) . ?
Fe1C B8C 2.222(3) . ?
Fe1C Fe2C 2.7043(6) . ?
Fe2C C24C 1.772(3) . ?
Fe2C C23C 1.800(3) . ?
Fe2C C21C 1.800(3) . ?
Fe2C C22C 1.800(3) . ?
Fe2C B4C 2.145(3) . ?
B1C B2C 1.741(5) . ?
B1C B4C 1.766(5) . ?
B1C B10C 1.794(4) . ?
B1C B3C 1.806(5) . ?
B1C B5C 1.815(5) . ?
B1C H1C 1.05(3) . ?
B2C C6C 1.665(5) . ?
B2C B3C 1.735(5) . ?
B2C B7C 1.772(6) . ?
B2C B5C 1.785(5) . ?
B2C H2C 1.07(3) . ?
B3C B4C 1.761(4) . ?
B3C B8C 1.785(5) . ?
B3C B7C 1.814(5) . ?
B3C H3C 1.06(3) . ?
B4C B8C 1.777(4) . ?
B4C B10C 1.782(4) . ?
B5C C6C 1.728(5) . ?
B5C B10C 1.867(5) . ?
B5C H5C 1.08(3) . ?
B5C H1MC 1.25(3) . ?
C6C B7C 1.735(6) . ?
C6C H61C 0.92(4) . ?
C6C H62C 0.98(4) . ?
B7C B8C 1.869(5) . ?
B7C H7C 1.08(3) . ?
B7C H2MC 1.22(3) . ?
B8C H2MC 1.29(3) . ?
B8C H8C 1.10(3) . ?
B10C H1MC 1.30(3) . ?
B10C H10C 1.12(3) . ?
C11C O11C 1.141(3) . ?
C12C O12C 1.150(3) . ?
C13C O13C 1.143(3) . ?
C21C O21C 1.149(4) . ?
C22C O22C 1.146(3) . ?
C23C O23C 1.146(3) . ?
C24C O24C 1.144(3) . ?
N1 P2 1.576(2) . ?
N1 P1 1.582(2) . ?
P1 C131 1.788(3) . ?
P1 C121 1.799(3) . ?
P1 C111 1.806(3) . ?
C111 C112 1.380(4) . ?
C111 C116 1.402(4) . ?
C112 C113 1.385(4) . ?
C112 H112 0.9500 . ?
C113 C114 1.381(4) . ?
C113 H113 0.9500 . ?
C114 C115 1.383(4) . ?
C114 H114 0.9500 . ?
C115 C116 1.375(4) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C121 C122 1.386(4) . ?
C121 C126 1.386(3) . ?
C122 C123 1.387(4) . ?
C122 H122 0.9500 . ?
C123 C124 1.382(4) . ?
C123 H123 0.9500 . ?
C124 C125 1.369(4) . ?
C124 H124 0.9500 . ?
C125 C126 1.389(4) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
C131 C132 1.394(4) . ?
C131 C136 1.401(3) . ?
C132 C133 1.385(4) . ?
C132 H132 0.9500 . ?
C133 C134 1.377(4) . ?
C133 H133 0.9500 . ?
C134 C135 1.376(4) . ?
C134 H134 0.9500 . ?
C135 C136 1.384(4) . ?
C135 H135 0.9500 . ?
C136 H136 0.9500 . ?
P2 C221 1.797(3) . ?
P2 C231 1.799(3) . ?
P2 C211 1.809(2) . ?
C211 C216 1.391(4) . ?
C211 C212 1.396(4) . ?
C212 C213 1.385(4) . ?
C212 H212 0.9500 . ?
C213 C214 1.387(4) . ?
C213 H213 0.9500 . ?
C214 C215 1.384(4) . ?
C214 H214 0.9500 . ?
C215 C216 1.391(4) . ?
C215 H215 0.9500 . ?
C216 H216 0.9500 . ?
C221 C222 1.390(4) . ?
C221 C226 1.393(3) . ?
C222 C223 1.388(4) . ?
C222 H222 0.9500 . ?
C223 C224 1.383(4) . ?
C223 H223 0.9500 . ?
C224 C225 1.378(4) . ?
C224 H224 0.9500 . ?
C225 C226 1.384(4) . ?
C225 H225 0.9500 . ?
C226 H226 0.9500 . ?
C231 C236 1.388(3) . ?
C231 C232 1.395(4) . ?
C232 C233 1.384(4) . ?
C232 H232 0.9500 . ?
C233 C234 1.385(4) . ?
C233 H233 0.9500 . ?
C234 C235 1.382(4) . ?
C234 H234 0.9500 . ?
C235 C236 1.387(4) . ?
C235 H235 0.9500 . ?
C236 H236 0.9500 . ?
N2 P3 1.572(2) . ?
N2 P4 1.580(2) . ?
P3 C321 1.795(2) . ?
P3 C311 1.797(3) . ?
P3 C331 1.797(3) . ?
C311 C312 1.395(4) . ?
C311 C316 1.395(4) . ?
C312 C313 1.390(4) . ?
C312 H312 0.9500 . ?
C313 C314 1.381(4) . ?
C313 H313 0.9500 . ?
C314 C315 1.381(4) . ?
C314 H314 0.9500 . ?
C315 C316 1.386(4) . ?
C315 H315 0.9500 . ?
C316 H316 0.9500 . ?
C321 C326 1.391(4) . ?
C321 C322 1.394(4) . ?
C322 C323 1.398(4) . ?
C322 H322 0.9500 . ?
C323 C324 1.386(5) . ?
C323 H323 0.9500 . ?
C324 C325 1.384(5) . ?
C324 H324 0.9500 . ?
C325 C326 1.389(4) . ?
C325 H325 0.9500 . ?
C326 H326 0.9500 . ?
C331 C332 1.402(3) . ?
C331 C336 1.404(3) . ?
C332 C333 1.387(4) . ?
C332 H332 0.9500 . ?
C333 C334 1.385(4) . ?
C333 H333 0.9500 . ?
C334 C335 1.390(4) . ?
C334 H334 0.9500 . ?
C335 C336 1.381(4) . ?
C335 H335 0.9500 . ?
C336 H336 0.9500 . ?
P4 C431 1.792(3) . ?
P4 C421 1.795(3) . ?
P4 C411 1.796(3) . ?
C411 C412 1.392(4) . ?
C411 C416 1.395(4) . ?
C412 C413 1.391(4) . ?
C412 H412 0.9500 . ?
C413 C414 1.378(4) . ?
C413 H413 0.9500 . ?
C414 C415 1.381(4) . ?
C414 H414 0.9500 . ?
C415 C416 1.392(4) . ?
C415 H415 0.9500 . ?
C416 H416 0.9500 . ?
C421 C422 1.396(4) . ?
C421 C426 1.401(4) . ?
C422 C423 1.396(4) . ?
C422 H422 0.9500 . ?
C423 C424 1.371(5) . ?
C423 H423 0.9500 . ?
C424 C425 1.390(5) . ?
C424 H424 0.9500 . ?
C425 C426 1.385(4) . ?
C425 H425 0.9500 . ?
C426 H426 0.9500 . ?
C431 C436 1.392(4) . ?
C431 C432 1.406(3) . ?
C432 C433 1.383(4) . ?
C432 H432 0.9500 . ?
C433 C434 1.384(4) . ?
C433 H433 0.9500 . ?
C434 C435 1.387(4) . ?
C434 H434 0.9500 . ?
C435 C436 1.387(4) . ?
C435 H435 0.9500 . ?
C436 H436 0.9500 . ?
N3 P5 1.578(2) . ?
N3 P6 1.584(2) . ?
P5 C531 1.794(2) . ?
P5 C521 1.803(2) . ?
P5 C511 1.806(3) . ?
C511 C512 1.391(4) . ?
C511 C516 1.398(4) . ?
C512 C513 1.389(4) . ?
C512 H512 0.9500 . ?
C513 C514 1.374(4) . ?
C513 H513 0.9500 . ?
C514 C515 1.382(4) . ?
C514 H514 0.9500 . ?
C515 C516 1.386(4) . ?
C515 H515 0.9500 . ?
C516 H516 0.9500 . ?
C521 C526 1.393(4) . ?
C521 C522 1.394(3) . ?
C522 C523 1.389(3) . ?
C522 H522 0.9500 . ?
C523 C524 1.379(4) . ?
C523 H523 0.9500 . ?
C524 C525 1.388(4) . ?
C524 H524 0.9500 . ?
C525 C526 1.393(4) . ?
C525 H525 0.9500 . ?
C526 H526 0.9500 . ?
C531 C536 1.390(4) . ?
C531 C532 1.401(3) . ?
C532 C533 1.381(4) . ?
C532 H532 0.9500 . ?
C533 C534 1.391(4) . ?
C533 H533 0.9500 . ?
C534 C535 1.389(4) . ?
C534 H534 0.9500 . ?
C535 C536 1.389(4) . ?
C535 H535 0.9500 . ?
C536 H536 0.9500 . ?
P6 C621 1.795(3) . ?
P6 C611 1.798(3) . ?
P6 C631 1.805(2) . ?
C611 C612 1.392(4) . ?
C611 C616 1.400(4) . ?
C612 C613 1.390(4) . ?
C612 H612 0.9500 . ?
C613 C614 1.380(4) . ?
C613 H613 0.9500 . ?
C614 C615 1.386(4) . ?
C614 H614 0.9500 . ?
C615 C616 1.379(4) . ?
C615 H615 0.9500 . ?
C616 H616 0.9500 . ?
C621 C626 1.394(3) . ?
C621 C622 1.399(4) . ?
C622 C623 1.380(4) . ?
C622 H622 0.9500 . ?
C623 C624 1.381(4) . ?
C623 H623 0.9500 . ?
C624 C625 1.381(4) . ?
C624 H624 0.9500 . ?
C625 C626 1.385(4) . ?
C625 H625 0.9500 . ?
C626 H626 0.9500 . ?
C631 C636 1.388(4) . ?
C631 C632 1.395(4) . ?
C632 C633 1.388(4) . ?
C632 H632 0.9500 . ?
C633 C634 1.375(4) . ?
C633 H633 0.9500 . ?
C634 C635 1.374(4) . ?
C634 H634 0.9500 . ?
C635 C636 1.393(4) . ?
C635 H635 0.9500 . ?
C636 H636 0.9500 . ?
|
1101157.cif | #------------------------------------------------------------------------------
#$Date: 2018-09-01 01:47:22 +0300 (Sat, 01 Sep 2018) $
#$Revision: 210270 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/11/1101157.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101157
loop_
_publ_author_name
'Franken, Andreas'
'McGrath, Thomas D.'
'Stone, F. Gordon A.'
_publ_section_title
;
Ten-Vertex Iron--Monocarborane Complexes: Synthesis and Reactivity of
the Anion [4,9-{Fe(CO)~4~}-9,9,9-(CO)~3~-arachno-9,6-FeCB~8~H~11~]^-^
;
_journal_coden_ASTM INOCAJ
_journal_issue 6
_journal_name_full 'Inorganic Chemistry'
_journal_page_first 2669
_journal_page_last 2677
_journal_paper_doi 10.1021/ic051946i
_journal_volume 45
_journal_year 2006
_chemical_formula_sum 'C40 H39 B8 Fe N O3 P2'
_chemical_formula_weight 785.99
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 80.587(2)
_cell_angle_beta 85.802(2)
_cell_angle_gamma 82.398(2)
_cell_formula_units_Z 2
_cell_length_a 11.6121(6)
_cell_length_b 11.7781(6)
_cell_length_c 14.4449(8)
_cell_measurement_temperature 110(2)
_cell_volume 1929.19(18)
_diffrn_ambient_temperature 110(2)
_exptl_crystal_density_diffrn 1.353
_cod_duplicate_entry 4300713
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
;
_cod_database_code 1101157
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8886(3) 0.1156(3) 0.0751(2) 0.0270(6) Uani 1 1 d . . .
H1 H 0.898(3) 0.121(3) 0.005(3) 0.032 Uiso 1 1 d . . .
Fe2 Fe 0.73772(3) 0.15576(3) 0.14422(3) 0.02213(11) Uani 1 1 d . . .
B3 B 0.8699(3) 0.0024(3) 0.1502(2) 0.0240(6) Uani 1 1 d . . .
H3 H 0.858(3) -0.078(3) 0.123(2) 0.029 Uiso 1 1 d . . .
B4 B 1.0033(3) 0.0735(3) 0.1335(2) 0.0248(6) Uani 1 1 d . . .
H4 H 1.088(3) 0.055(3) 0.095(2) 0.030 Uiso 1 1 d . . .
B5 B 0.9110(3) 0.2146(3) 0.1343(3) 0.0272(7) Uani 1 1 d . . .
H5 H 0.934(3) 0.298(3) 0.092(2) 0.033 Uiso 1 1 d . . .
B6 B 0.8117(3) 0.0359(3) 0.2664(2) 0.0237(6) Uani 1 1 d . . .
H6 H 0.750(3) -0.023(3) 0.310(2) 0.028 Uiso 1 1 d . . .
B7 B 0.9680(3) -0.0050(3) 0.2454(2) 0.0235(6) Uani 1 1 d . . .
H7 H 1.020(3) -0.080(3) 0.268(2) 0.028 Uiso 1 1 d . . .
B8 B 0.9975(3) 0.1445(3) 0.2329(2) 0.0250(6) Uani 1 1 d . . .
H8 H 1.085(3) 0.183(3) 0.249(2) 0.030 Uiso 1 1 d . . .
B9 B 0.8433(3) 0.1947(3) 0.2535(2) 0.0263(7) Uani 1 1 d . . .
H9 H 0.806(3) 0.270(3) 0.285(2) 0.032 Uiso 1 1 d . . .
B10 B 0.9147(3) 0.0829(3) 0.3246(2) 0.0290(7) Uani 1 1 d . . .
H10 H 0.922(3) 0.078(3) 0.404(3) 0.035 Uiso 1 1 d . . .
C21 C 0.7027(2) 0.2822(2) 0.0605(2) 0.0249(6) Uani 1 1 d . . .
O21 O 0.6848(2) 0.35933(19) 0.00216(16) 0.0330(5) Uani 1 1 d . . .
C22 C 0.6510(3) 0.0749(3) 0.0884(2) 0.0292(6) Uani 1 1 d . . .
O22 O 0.5967(2) 0.0264(2) 0.04943(18) 0.0420(6) Uani 1 1 d . . .
C23 C 0.6338(2) 0.1852(3) 0.2365(2) 0.0277(6) Uani 1 1 d . . .
O23 O 0.56925(19) 0.2027(2) 0.29760(17) 0.0373(5) Uani 1 1 d . . .
P1 P 0.56448(5) 0.63087(5) 0.23650(4) 0.01354(13) Uani 1 1 d . . .
N1 N 0.62239(17) 0.60597(19) 0.33421(15) 0.0177(4) Uani 1 1 d . . .
C111 C 0.4794(2) 0.5171(2) 0.22605(17) 0.0159(5) Uani 1 1 d . . .
C112 C 0.4786(2) 0.4748(2) 0.14152(18) 0.0181(5) Uani 1 1 d . . .
H112 H 0.5264 0.5033 0.0889 0.022 Uiso 1 1 calc R . .
C113 C 0.4075(2) 0.3904(2) 0.13450(19) 0.0221(5) Uani 1 1 d . . .
H113 H 0.4072 0.3610 0.0771 0.027 Uiso 1 1 calc R . .
C114 C 0.3375(2) 0.3496(2) 0.21076(19) 0.0211(5) Uani 1 1 d . . .
H114 H 0.2894 0.2918 0.2057 0.025 Uiso 1 1 calc R . .
C115 C 0.3370(2) 0.3925(2) 0.29466(19) 0.0212(5) Uani 1 1 d . . .
H115 H 0.2877 0.3650 0.3466 0.025 Uiso 1 1 calc R . .
C116 C 0.4085(2) 0.4757(2) 0.30272(18) 0.0197(5) Uani 1 1 d . . .
H116 H 0.4090 0.5043 0.3605 0.024 Uiso 1 1 calc R . .
C121 C 0.4648(2) 0.7627(2) 0.22824(17) 0.0176(5) Uani 1 1 d . . .
C122 C 0.3582(2) 0.7703(2) 0.1882(2) 0.0233(5) Uani 1 1 d . . .
H122 H 0.3362 0.7049 0.1662 0.028 Uiso 1 1 calc R . .
C123 C 0.2841(2) 0.8735(3) 0.1804(2) 0.0274(6) Uani 1 1 d . . .
H123 H 0.2118 0.8789 0.1521 0.033 Uiso 1 1 calc R . .
C124 C 0.3144(2) 0.9684(2) 0.2134(2) 0.0266(6) Uani 1 1 d . . .
H124 H 0.2625 1.0383 0.2090 0.032 Uiso 1 1 calc R . .
C125 C 0.4212(3) 0.9615(2) 0.2530(2) 0.0258(6) Uani 1 1 d . . .
H125 H 0.4428 1.0272 0.2747 0.031 Uiso 1 1 calc R . .
C126 C 0.4965(2) 0.8586(2) 0.26077(19) 0.0217(5) Uani 1 1 d . . .
H126 H 0.5692 0.8537 0.2882 0.026 Uiso 1 1 calc R . .
C131 C 0.6653(2) 0.6455(2) 0.13567(17) 0.0165(5) Uani 1 1 d . . .
C132 C 0.6647(2) 0.7510(2) 0.07573(19) 0.0224(5) Uani 1 1 d . . .
H132 H 0.6079 0.8143 0.0857 0.027 Uiso 1 1 calc R . .
C133 C 0.7471(3) 0.7635(3) 0.0014(2) 0.0275(6) Uani 1 1 d . . .
H133 H 0.7476 0.8358 -0.0389 0.033 Uiso 1 1 calc R . .
C134 C 0.8282(2) 0.6712(3) -0.0139(2) 0.0273(6) Uani 1 1 d . . .
H134 H 0.8841 0.6800 -0.0651 0.033 Uiso 1 1 calc R . .
C135 C 0.8286(2) 0.5649(3) 0.04510(19) 0.0231(5) Uani 1 1 d . . .
H135 H 0.8844 0.5014 0.0337 0.028 Uiso 1 1 calc R . .
C136 C 0.7478(2) 0.5518(2) 0.12060(18) 0.0177(5) Uani 1 1 d . . .
H136 H 0.7485 0.4799 0.1616 0.021 Uiso 1 1 calc R . .
P2 P 0.73968(5) 0.59050(5) 0.38568(4) 0.01321(13) Uani 1 1 d . . .
C211 C 0.7493(2) 0.4558(2) 0.46528(17) 0.0158(5) Uani 1 1 d . . .
C212 C 0.6877(2) 0.3679(2) 0.44790(19) 0.0206(5) Uani 1 1 d . . .
H212 H 0.6355 0.3823 0.3984 0.025 Uiso 1 1 calc R . .
C213 C 0.7030(3) 0.2594(3) 0.5032(2) 0.0276(6) Uani 1 1 d . . .
H213 H 0.6618 0.1993 0.4911 0.033 Uiso 1 1 calc R . .
C214 C 0.7781(3) 0.2386(3) 0.5761(2) 0.0282(6) Uani 1 1 d . . .
H214 H 0.7888 0.1640 0.6132 0.034 Uiso 1 1 calc R . .
C215 C 0.8377(2) 0.3260(3) 0.59503(19) 0.0257(6) Uani 1 1 d . . .
H215 H 0.8875 0.3118 0.6461 0.031 Uiso 1 1 calc R . .
C216 C 0.8245(2) 0.4342(2) 0.53938(18) 0.0206(5) Uani 1 1 d . . .
H216 H 0.8665 0.4937 0.5515 0.025 Uiso 1 1 calc R . .
C221 C 0.8706(2) 0.5859(2) 0.31020(17) 0.0155(5) Uani 1 1 d . . .
C222 C 0.8975(2) 0.6875(2) 0.25297(18) 0.0177(5) Uani 1 1 d . . .
H222 H 0.8509 0.7592 0.2576 0.021 Uiso 1 1 calc R . .
C223 C 0.9933(2) 0.6828(2) 0.18901(19) 0.0222(5) Uani 1 1 d . . .
H223 H 1.0117 0.7513 0.1493 0.027 Uiso 1 1 calc R . .
C224 C 1.0615(2) 0.5781(3) 0.1834(2) 0.0249(6) Uani 1 1 d . . .
H224 H 1.1271 0.5755 0.1401 0.030 Uiso 1 1 calc R . .
C225 C 1.0353(2) 0.4775(2) 0.2401(2) 0.0229(5) Uani 1 1 d . . .
H225 H 1.0826 0.4061 0.2357 0.027 Uiso 1 1 calc R . .
C226 C 0.9396(2) 0.4808(2) 0.30352(18) 0.0183(5) Uani 1 1 d . . .
H226 H 0.9211 0.4117 0.3423 0.022 Uiso 1 1 calc R . .
C231 C 0.7415(2) 0.7075(2) 0.45131(17) 0.0170(5) Uani 1 1 d . . .
C232 C 0.8462(2) 0.7368(3) 0.4772(2) 0.0256(6) Uani 1 1 d . . .
H232 H 0.9181 0.6950 0.4598 0.031 Uiso 1 1 calc R . .
C233 C 0.8448(3) 0.8270(3) 0.5285(2) 0.0346(7) Uani 1 1 d . . .
H233 H 0.9157 0.8470 0.5463 0.042 Uiso 1 1 calc R . .
C234 C 0.7401(3) 0.8877(3) 0.5535(2) 0.0374(8) Uani 1 1 d . . .
H234 H 0.7396 0.9498 0.5882 0.045 Uiso 1 1 calc R . .
C235 C 0.6365(3) 0.8592(2) 0.5287(2) 0.0303(7) Uani 1 1 d . . .
H235 H 0.5651 0.9014 0.5466 0.036 Uiso 1 1 calc R . .
C236 C 0.6361(2) 0.7687(2) 0.47737(18) 0.0212(5) Uani 1 1 d . . .
H236 H 0.5647 0.7489 0.4603 0.025 Uiso 1 1 calc R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0259(14) 0.0281(14) 0.0253(15) -0.0035(11) 0.0000(11) 0.0013(11)
Fe2 0.01992(19) 0.0213(2) 0.0252(2) -0.00364(15) -0.00181(15) -0.00201(15)
B3 0.0253(15) 0.0210(14) 0.0259(16) -0.0028(12) -0.0046(12) -0.0029(12)
B4 0.0225(14) 0.0195(14) 0.0310(17) -0.0024(12) -0.0005(12) 0.0007(12)
B5 0.0215(14) 0.0218(15) 0.0357(19) 0.0002(13) 0.0002(13) -0.0003(12)
B6 0.0229(14) 0.0250(15) 0.0245(16) -0.0014(12) -0.0053(12) -0.0081(12)
B7 0.0215(14) 0.0192(14) 0.0286(17) 0.0019(12) -0.0056(12) -0.0027(11)
B8 0.0205(14) 0.0210(14) 0.0345(18) -0.0057(12) -0.0027(12) -0.0039(12)
B9 0.0248(15) 0.0280(16) 0.0280(17) -0.0103(13) 0.0007(12) -0.0043(13)
B10 0.0276(16) 0.0364(18) 0.0252(17) -0.0046(14) -0.0046(13) -0.0103(14)
C21 0.0228(13) 0.0238(13) 0.0290(15) -0.0062(11) -0.0022(11) -0.0027(11)
O21 0.0375(12) 0.0306(11) 0.0288(11) -0.0009(9) -0.0060(9) 0.0016(9)
C22 0.0290(14) 0.0273(14) 0.0312(16) -0.0022(12) -0.0031(12) -0.0054(12)
O22 0.0457(14) 0.0369(13) 0.0478(15) -0.0064(11) -0.0165(12) -0.0137(11)
C23 0.0209(13) 0.0296(15) 0.0325(16) -0.0046(12) -0.0035(11) -0.0020(11)
O23 0.0272(11) 0.0469(14) 0.0355(13) -0.0064(10) 0.0032(9) 0.0008(10)
P1 0.0114(3) 0.0170(3) 0.0123(3) -0.0036(2) -0.0016(2) 0.0002(2)
N1 0.0126(9) 0.0271(11) 0.0131(10) -0.0039(8) -0.0013(7) -0.0003(8)
C111 0.0121(10) 0.0183(11) 0.0169(12) -0.0033(9) -0.0029(8) 0.0008(9)
C112 0.0156(11) 0.0259(12) 0.0140(11) -0.0063(9) 0.0004(9) -0.0035(10)
C113 0.0187(12) 0.0311(14) 0.0185(13) -0.0077(11) -0.0013(10) -0.0050(10)
C114 0.0166(11) 0.0236(12) 0.0246(14) -0.0052(10) -0.0034(10) -0.0045(10)
C115 0.0174(11) 0.0269(13) 0.0185(13) -0.0003(10) 0.0002(9) -0.0040(10)
C116 0.0164(11) 0.0269(13) 0.0158(12) -0.0045(10) -0.0006(9) -0.0016(10)
C121 0.0160(11) 0.0213(12) 0.0145(11) -0.0039(9) -0.0008(9) 0.0023(9)
C122 0.0211(12) 0.0241(13) 0.0247(14) -0.0054(11) -0.0048(10) 0.0013(10)
C123 0.0225(13) 0.0311(15) 0.0254(14) -0.0008(11) -0.0062(11) 0.0071(11)
C124 0.0263(14) 0.0245(13) 0.0247(14) -0.0018(11) 0.0034(11) 0.0075(11)
C125 0.0314(14) 0.0192(12) 0.0260(14) -0.0054(10) 0.0026(11) 0.0001(11)
C126 0.0210(12) 0.0224(12) 0.0215(13) -0.0050(10) -0.0003(10) -0.0004(10)
C131 0.0162(11) 0.0222(12) 0.0126(11) -0.0060(9) -0.0015(8) -0.0032(9)
C132 0.0266(13) 0.0235(13) 0.0183(13) -0.0045(10) -0.0018(10) -0.0061(11)
C133 0.0360(15) 0.0291(14) 0.0192(14) -0.0003(11) 0.0016(11) -0.0162(12)
C134 0.0234(13) 0.0439(17) 0.0180(13) -0.0090(12) 0.0047(10) -0.0144(12)
C135 0.0157(11) 0.0353(15) 0.0199(13) -0.0101(11) 0.0001(9) -0.0028(11)
C136 0.0157(11) 0.0239(12) 0.0143(12) -0.0051(9) -0.0006(9) -0.0027(9)
P2 0.0111(3) 0.0173(3) 0.0119(3) -0.0052(2) -0.0008(2) -0.0005(2)
C211 0.0137(10) 0.0201(11) 0.0135(11) -0.0049(9) 0.0013(8) -0.0005(9)
C212 0.0196(12) 0.0241(13) 0.0187(13) -0.0037(10) -0.0022(9) -0.0041(10)
C213 0.0287(14) 0.0234(13) 0.0304(16) -0.0007(11) -0.0008(12) -0.0071(11)
C214 0.0307(15) 0.0274(14) 0.0224(14) 0.0037(11) 0.0035(11) -0.0009(12)
C215 0.0229(13) 0.0348(15) 0.0164(13) 0.0008(11) -0.0039(10) 0.0035(11)
C216 0.0186(11) 0.0273(13) 0.0158(12) -0.0043(10) -0.0025(9) 0.0000(10)
C221 0.0127(10) 0.0220(12) 0.0130(11) -0.0051(9) -0.0016(8) -0.0027(9)
C222 0.0158(11) 0.0220(12) 0.0170(12) -0.0072(9) -0.0006(9) -0.0029(9)
C223 0.0216(12) 0.0279(13) 0.0188(13) -0.0052(10) 0.0016(10) -0.0085(11)
C224 0.0148(11) 0.0388(16) 0.0242(14) -0.0155(12) 0.0049(10) -0.0052(11)
C225 0.0153(11) 0.0301(14) 0.0252(14) -0.0142(11) 0.0016(10) 0.0005(10)
C226 0.0146(11) 0.0219(12) 0.0193(12) -0.0064(10) -0.0017(9) -0.0016(9)
C231 0.0208(12) 0.0179(11) 0.0133(11) -0.0055(9) 0.0016(9) -0.0035(9)
C232 0.0247(13) 0.0331(15) 0.0239(14) -0.0131(12) 0.0014(11) -0.0122(11)
C233 0.0413(18) 0.0425(18) 0.0284(16) -0.0168(14) 0.0060(13) -0.0262(15)
C234 0.062(2) 0.0299(16) 0.0263(16) -0.0163(13) 0.0118(15) -0.0190(15)
C235 0.0437(17) 0.0225(13) 0.0230(14) -0.0085(11) 0.0085(12) 0.0029(12)
C236 0.0256(13) 0.0214(12) 0.0155(12) -0.0040(10) 0.0020(10) 0.0008(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 B3 1.603(4) . ?
C1 B4 1.608(4) . ?
C1 B5 1.610(5) . ?
C1 Fe2 1.992(3) . ?
Fe2 C23 1.777(3) . ?
Fe2 C21 1.780(3) . ?
Fe2 C22 1.787(3) . ?
Fe2 B5 2.201(3) . ?
Fe2 B3 2.205(3) . ?
Fe2 B9 2.208(3) . ?
Fe2 B6 2.221(3) . ?
B3 B7 1.833(4) . ?
B3 B4 1.839(5) . ?
B3 B6 1.846(5) . ?
B4 B8 1.769(5) . ?
B4 B7 1.775(5) . ?
B4 B5 1.855(4) . ?
B5 B8 1.824(5) . ?
B5 B9 1.833(5) . ?
B6 B10 1.709(5) . ?
B6 B7 1.831(5) . ?
B6 B9 1.930(5) . ?
B7 B10 1.697(5) . ?
B7 B8 1.816(4) . ?
B8 B10 1.699(5) . ?
B8 B9 1.828(5) . ?
B9 B10 1.693(5) . ?
C21 O21 1.141(4) . ?
C22 O22 1.138(4) . ?
C23 O23 1.142(4) . ?
P1 N1 1.575(2) . ?
P1 C111 1.798(3) . ?
P1 C131 1.801(3) . ?
P1 C121 1.803(2) . ?
N1 P2 1.575(2) . ?
C111 C116 1.392(4) . ?
C111 C112 1.393(3) . ?
C112 C113 1.394(4) . ?
C113 C114 1.380(4) . ?
C114 C115 1.387(4) . ?
C115 C116 1.389(4) . ?
C121 C122 1.391(4) . ?
C121 C126 1.393(4) . ?
C122 C123 1.387(4) . ?
C123 C124 1.380(4) . ?
C124 C125 1.390(4) . ?
C125 C126 1.392(4) . ?
C131 C132 1.393(4) . ?
C131 C136 1.397(3) . ?
C132 C133 1.387(4) . ?
C133 C134 1.377(4) . ?
C134 C135 1.394(4) . ?
C135 C136 1.389(4) . ?
P2 C211 1.796(3) . ?
P2 C231 1.799(2) . ?
P2 C221 1.805(2) . ?
C211 C212 1.399(4) . ?
C211 C216 1.401(3) . ?
C212 C213 1.389(4) . ?
C213 C214 1.386(4) . ?
C214 C215 1.386(4) . ?
C215 C216 1.388(4) . ?
C221 C226 1.396(3) . ?
C221 C222 1.397(4) . ?
C222 C223 1.394(4) . ?
C223 C224 1.385(4) . ?
C224 C225 1.382(4) . ?
C225 C226 1.388(4) . ?
C231 C236 1.396(4) . ?
C231 C232 1.399(4) . ?
C232 C233 1.389(4) . ?
C233 C234 1.382(5) . ?
C234 C235 1.377(5) . ?
C235 C236 1.396(4) . ?
|
1101158.cif | #------------------------------------------------------------------------------
#$Date: 2018-09-01 01:47:22 +0300 (Sat, 01 Sep 2018) $
#$Revision: 210270 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/11/1101158.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101158
loop_
_publ_author_name
'Franken, Andreas'
'McGrath, Thomas D.'
'Stone, F. Gordon A.'
_publ_section_title
;
Ten-Vertex Iron--Monocarborane Complexes: Synthesis and Reactivity of
the Anion [4,9-{Fe(CO)~4~}-9,9,9-(CO)~3~-arachno-9,6-FeCB~8~H~11~]^-^
;
_journal_coden_ASTM INOCAJ
_journal_issue 6
_journal_name_full 'Inorganic Chemistry'
_journal_page_first 2669
_journal_page_last 2677
_journal_paper_doi 10.1021/ic051946i
_journal_volume 45
_journal_year 2006
_chemical_formula_sum 'C40 H39 B8 Fe N O3 P2'
_chemical_formula_weight 785.99
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-P 2yn'
_symmetry_space_group_name_H-M 'P 1 21/n 1'
_cell_angle_alpha 90.00
_cell_angle_beta 94.854(10)
_cell_angle_gamma 90.00
_cell_formula_units_Z 4
_cell_length_a 14.990(3)
_cell_length_b 14.936(3)
_cell_length_c 17.660(4)
_cell_measurement_temperature 110(2)
_cell_volume 3939.7(14)
_diffrn_ambient_temperature 110(2)
_exptl_crystal_density_diffrn 1.325
_cod_duplicate_entry 4300714
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
;
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_database_code 1101158
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1283(3) 0.8025(3) 0.1100(2) 0.0441(10) Uani 1 1 d . . .
H1 H 0.069(3) 0.798(3) 0.074(2) 0.053 Uiso 1 1 d . . .
B2 B 0.1950(3) 0.8855(3) 0.1035(2) 0.0370(10) Uani 1 1 d . . .
H2 H 0.176(2) 0.933(2) 0.057(2) 0.044 Uiso 1 1 d . . .
B3 B 0.1315(3) 0.8435(3) 0.1951(2) 0.0343(9) Uani 1 1 d . . .
H3 H 0.072(2) 0.863(2) 0.220(2) 0.041 Uiso 1 1 d . . .
B4 B 0.1688(3) 0.7326(3) 0.1708(3) 0.0482(12) Uani 1 1 d . . .
H4 H 0.132(3) 0.667(3) 0.177(2) 0.058 Uiso 1 1 d . . .
B5 B 0.2251(3) 0.7712(3) 0.0902(3) 0.0450(12) Uani 1 1 d . . .
H5 H 0.235(2) 0.736(3) 0.036(2) 0.054 Uiso 1 1 d . . .
Fe6 Fe 0.24326(3) 0.93641(3) 0.21718(3) 0.02635(13) Uani 1 1 d . . .
B7 B 0.2241(3) 0.7940(3) 0.2482(3) 0.0371(10) Uani 1 1 d . . .
H7 H 0.217(2) 0.769(2) 0.308(2) 0.045 Uiso 1 1 d . . .
B8 B 0.2876(3) 0.7411(3) 0.1761(3) 0.0455(12) Uani 1 1 d . . .
H8 H 0.324(3) 0.670(3) 0.171(2) 0.055 Uiso 1 1 d . . .
B9 B 0.3057(3) 0.8481(3) 0.1314(2) 0.0355(10) Uani 1 1 d . . .
H9 H 0.363(2) 0.865(2) 0.100(2) 0.043 Uiso 1 1 d . . .
B10 B 0.3308(3) 0.8288(3) 0.2281(3) 0.0391(10) Uani 1 1 d . . .
H10 H 0.401(2) 0.822(2) 0.262(2) 0.047 Uiso 1 1 d . . .
C61 C 0.1631(2) 1.0190(3) 0.1873(2) 0.0362(9) Uani 1 1 d . . .
O61 O 0.11237(17) 1.0737(2) 0.16767(16) 0.0535(8) Uani 1 1 d . . .
C62 C 0.2385(2) 0.9547(2) 0.3163(2) 0.0339(8) Uani 1 1 d . . .
O62 O 0.23480(18) 0.96446(19) 0.37997(15) 0.0460(7) Uani 1 1 d . . .
C63 C 0.3390(2) 1.0031(2) 0.20596(18) 0.0273(7) Uani 1 1 d . . .
O63 O 0.40079(15) 1.04589(16) 0.19635(14) 0.0366(6) Uani 1 1 d . . .
P1 P 0.67052(5) 0.11058(5) 0.33939(4) 0.01473(16) Uani 1 1 d . . .
N1 N 0.62022(15) 0.12881(15) 0.25803(13) 0.0170(5) Uani 1 1 d . . .
C111 C 0.66555(18) 0.20976(18) 0.39677(16) 0.0173(6) Uani 1 1 d . . .
C112 C 0.6204(2) 0.2840(2) 0.36574(19) 0.0253(7) Uani 1 1 d . . .
H112 H 0.5954 0.2829 0.3145 0.030 Uiso 1 1 calc R . .
C113 C 0.6122(2) 0.3600(2) 0.4098(2) 0.0361(8) Uani 1 1 d . . .
H113 H 0.5813 0.4109 0.3887 0.043 Uiso 1 1 calc R . .
C114 C 0.6486(2) 0.3618(2) 0.4843(2) 0.0377(9) Uani 1 1 d . . .
H114 H 0.6434 0.4143 0.5139 0.045 Uiso 1 1 calc R . .
C115 C 0.6925(3) 0.2878(2) 0.5158(2) 0.0370(9) Uani 1 1 d . . .
H115 H 0.7165 0.2890 0.5673 0.044 Uiso 1 1 calc R . .
C116 C 0.7016(2) 0.2119(2) 0.47231(18) 0.0273(7) Uani 1 1 d . . .
H116 H 0.7325 0.1612 0.4938 0.033 Uiso 1 1 calc R . .
C121 C 0.61506(19) 0.02294(18) 0.38690(16) 0.0174(6) Uani 1 1 d . . .
C122 C 0.6585(2) -0.02093(19) 0.44957(17) 0.0232(7) Uani 1 1 d . . .
H122 H 0.7191 -0.0072 0.4653 0.028 Uiso 1 1 calc R . .
C123 C 0.6132(2) -0.0843(2) 0.48854(19) 0.0295(8) Uani 1 1 d . . .
H123 H 0.6422 -0.1132 0.5318 0.035 Uiso 1 1 calc R . .
C124 C 0.5251(2) -0.1056(2) 0.4643(2) 0.0314(8) Uani 1 1 d . . .
H124 H 0.4943 -0.1499 0.4906 0.038 Uiso 1 1 calc R . .
C125 C 0.4824(2) -0.0629(2) 0.40275(19) 0.0280(7) Uani 1 1 d . . .
H125 H 0.4223 -0.0784 0.3865 0.034 Uiso 1 1 calc R . .
C126 C 0.52592(19) 0.00257(19) 0.36384(17) 0.0208(6) Uani 1 1 d . . .
H126 H 0.4955 0.0331 0.3221 0.025 Uiso 1 1 calc R . .
C131 C 0.78631(17) 0.07795(18) 0.33796(16) 0.0161(6) Uani 1 1 d . . .
C132 C 0.80525(19) -0.00986(19) 0.31758(17) 0.0220(6) Uani 1 1 d . . .
H132 H 0.7585 -0.0527 0.3106 0.026 Uiso 1 1 calc R . .
C133 C 0.8929(2) -0.0341(2) 0.30763(18) 0.0264(7) Uani 1 1 d . . .
H133 H 0.9059 -0.0941 0.2944 0.032 Uiso 1 1 calc R . .
C134 C 0.9614(2) 0.0278(2) 0.31673(18) 0.0264(7) Uani 1 1 d . . .
H134 H 1.0210 0.0107 0.3092 0.032 Uiso 1 1 calc R . .
C135 C 0.9427(2) 0.1146(2) 0.33686(18) 0.0257(7) Uani 1 1 d . . .
H135 H 0.9898 0.1573 0.3433 0.031 Uiso 1 1 calc R . .
C136 C 0.85552(19) 0.14005(19) 0.34780(17) 0.0206(6) Uani 1 1 d . . .
H136 H 0.8432 0.1998 0.3620 0.025 Uiso 1 1 calc R . .
P2 P 0.64490(5) 0.13303(5) 0.17254(4) 0.01391(16) Uani 1 1 d . . .
C211 C 0.57949(18) 0.21981(18) 0.12340(16) 0.0162(6) Uani 1 1 d . . .
C212 C 0.49537(18) 0.24366(18) 0.14515(16) 0.0170(6) Uani 1 1 d . . .
H212 H 0.4719 0.2145 0.1870 0.020 Uiso 1 1 calc R . .
C213 C 0.44610(19) 0.30981(19) 0.10581(17) 0.0211(6) Uani 1 1 d . . .
H213 H 0.3888 0.3258 0.1208 0.025 Uiso 1 1 calc R . .
C214 C 0.4797(2) 0.3528(2) 0.04483(18) 0.0236(7) Uani 1 1 d . . .
H214 H 0.4457 0.3985 0.0185 0.028 Uiso 1 1 calc R . .
C215 C 0.5630(2) 0.3292(2) 0.02211(17) 0.0242(7) Uani 1 1 d . . .
H215 H 0.5858 0.3584 -0.0200 0.029 Uiso 1 1 calc R . .
C216 C 0.6125(2) 0.2633(2) 0.06099(17) 0.0230(7) Uani 1 1 d . . .
H216 H 0.6695 0.2471 0.0454 0.028 Uiso 1 1 calc R . .
C221 C 0.75994(17) 0.16025(18) 0.16082(16) 0.0156(6) Uani 1 1 d . . .
C222 C 0.79148(19) 0.24470(18) 0.18417(17) 0.0207(6) Uani 1 1 d . . .
H222 H 0.7524 0.2857 0.2058 0.025 Uiso 1 1 calc R . .
C223 C 0.8794(2) 0.2691(2) 0.17610(18) 0.0245(7) Uani 1 1 d . . .
H223 H 0.9001 0.3270 0.1915 0.029 Uiso 1 1 calc R . .
C224 C 0.9370(2) 0.2093(2) 0.14566(18) 0.0255(7) Uani 1 1 d . . .
H224 H 0.9974 0.2259 0.1404 0.031 Uiso 1 1 calc R . .
C225 C 0.90666(19) 0.1254(2) 0.12283(19) 0.0270(7) Uani 1 1 d . . .
H225 H 0.9463 0.0843 0.1020 0.032 Uiso 1 1 calc R . .
C226 C 0.81849(18) 0.1009(2) 0.13023(18) 0.0217(6) Uani 1 1 d . . .
H226 H 0.7981 0.0431 0.1143 0.026 Uiso 1 1 calc R . .
C231 C 0.61932(17) 0.02955(18) 0.12399(16) 0.0164(6) Uani 1 1 d . . .
C232 C 0.6284(2) 0.0213(2) 0.04616(18) 0.0266(7) Uani 1 1 d . . .
H232 H 0.6486 0.0709 0.0185 0.032 Uiso 1 1 calc R . .
C233 C 0.6080(2) -0.0585(2) 0.00935(19) 0.0317(8) Uani 1 1 d . . .
H233 H 0.6150 -0.0641 -0.0434 0.038 Uiso 1 1 calc R . .
C234 C 0.5775(2) -0.1301(2) 0.0491(2) 0.0293(8) Uani 1 1 d . . .
H234 H 0.5635 -0.1850 0.0236 0.035 Uiso 1 1 calc R . .
C235 C 0.5672(2) -0.1223(2) 0.1255(2) 0.0269(7) Uani 1 1 d . . .
H235 H 0.5454 -0.1716 0.1525 0.032 Uiso 1 1 calc R . .
C236 C 0.58865(18) -0.04295(19) 0.16320(18) 0.0206(6) Uani 1 1 d . . .
H236 H 0.5823 -0.0382 0.2161 0.025 Uiso 1 1 calc R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.038(2) 0.055(2) 0.040(2) -0.012(2) 0.0133(18) -0.0178(18)
B2 0.045(2) 0.044(2) 0.021(2) 0.0032(19) 0.0012(18) -0.009(2)
B3 0.031(2) 0.040(2) 0.032(2) 0.0032(19) 0.0072(17) -0.0122(17)
B4 0.060(3) 0.044(3) 0.045(3) -0.007(2) 0.030(2) -0.020(2)
B5 0.050(3) 0.052(3) 0.036(3) -0.014(2) 0.022(2) -0.024(2)
Fe6 0.0243(2) 0.0350(3) 0.0196(3) 0.0036(2) 0.00085(18) -0.00791(19)
B7 0.049(3) 0.035(2) 0.030(2) 0.0032(19) 0.0175(19) 0.0040(19)
B8 0.058(3) 0.035(2) 0.047(3) -0.005(2) 0.028(2) -0.006(2)
B9 0.029(2) 0.044(2) 0.035(2) 0.003(2) 0.0117(18) -0.0098(17)
B10 0.040(2) 0.040(2) 0.039(3) -0.005(2) 0.011(2) 0.0067(19)
C61 0.0250(17) 0.058(2) 0.026(2) 0.0075(18) 0.0008(14) -0.0047(16)
O61 0.0384(15) 0.072(2) 0.0490(18) 0.0129(16) -0.0015(13) 0.0148(15)
C62 0.0274(17) 0.0344(19) 0.039(2) -0.0009(17) -0.0019(15) -0.0089(14)
O62 0.0554(17) 0.0610(18) 0.0215(15) -0.0074(13) 0.0031(12) -0.0184(14)
C63 0.0271(16) 0.0349(18) 0.0193(18) 0.0029(15) -0.0010(13) -0.0035(14)
O63 0.0349(13) 0.0409(14) 0.0340(15) -0.0004(11) 0.0037(11) -0.0139(11)
P1 0.0183(3) 0.0129(3) 0.0132(4) 0.0003(3) 0.0019(3) 0.0007(3)
N1 0.0195(11) 0.0180(12) 0.0139(13) 0.0024(10) 0.0030(9) 0.0026(9)
C111 0.0204(14) 0.0154(14) 0.0166(16) -0.0012(12) 0.0048(11) -0.0007(11)
C112 0.0290(16) 0.0211(15) 0.0255(18) -0.0044(13) 0.0002(13) 0.0014(12)
C113 0.045(2) 0.0187(16) 0.044(2) -0.0068(16) -0.0005(17) 0.0048(14)
C114 0.048(2) 0.0265(18) 0.039(2) -0.0154(16) 0.0062(17) -0.0017(16)
C115 0.056(2) 0.035(2) 0.0197(19) -0.0075(16) 0.0002(16) 0.0006(17)
C116 0.0401(19) 0.0222(16) 0.0191(18) -0.0016(14) 0.0003(14) 0.0024(14)
C121 0.0239(14) 0.0132(13) 0.0159(16) -0.0036(12) 0.0066(12) -0.0003(11)
C122 0.0330(17) 0.0183(15) 0.0184(17) 0.0020(13) 0.0037(13) 0.0005(12)
C123 0.050(2) 0.0207(16) 0.0195(18) 0.0045(13) 0.0101(15) 0.0039(14)
C124 0.049(2) 0.0179(15) 0.031(2) -0.0045(14) 0.0256(16) -0.0053(14)
C125 0.0285(16) 0.0254(16) 0.032(2) -0.0110(15) 0.0157(14) -0.0067(13)
C126 0.0224(14) 0.0211(15) 0.0198(17) -0.0052(13) 0.0073(12) 0.0024(12)
C131 0.0174(13) 0.0184(14) 0.0126(15) 0.0015(12) 0.0023(11) 0.0030(11)
C132 0.0245(15) 0.0166(14) 0.0250(18) 0.0012(13) 0.0021(13) 0.0006(12)
C133 0.0295(16) 0.0223(16) 0.0274(19) 0.0034(14) 0.0030(14) 0.0075(13)
C134 0.0217(15) 0.0325(18) 0.0254(18) 0.0070(14) 0.0037(13) 0.0067(13)
C135 0.0214(15) 0.0316(17) 0.0234(18) 0.0045(14) -0.0012(12) -0.0026(13)
C136 0.0246(15) 0.0178(14) 0.0190(17) -0.0001(12) -0.0001(12) 0.0007(11)
P2 0.0160(3) 0.0131(3) 0.0128(4) 0.0001(3) 0.0020(3) 0.0007(3)
C211 0.0203(14) 0.0137(13) 0.0144(15) -0.0009(11) 0.0011(11) 0.0017(10)
C212 0.0208(14) 0.0181(14) 0.0122(15) -0.0019(12) 0.0024(11) -0.0023(11)
C213 0.0190(14) 0.0233(15) 0.0207(17) -0.0034(13) 0.0001(12) 0.0027(11)
C214 0.0289(16) 0.0183(15) 0.0223(18) 0.0001(13) -0.0057(13) 0.0040(12)
C215 0.0297(16) 0.0267(16) 0.0163(17) 0.0064(13) 0.0023(13) 0.0025(13)
C216 0.0236(15) 0.0264(16) 0.0200(17) 0.0029(13) 0.0065(12) 0.0049(12)
C221 0.0176(13) 0.0171(14) 0.0120(15) 0.0025(11) 0.0016(11) -0.0018(10)
C222 0.0270(15) 0.0138(13) 0.0218(17) 0.0020(12) 0.0057(12) 0.0001(11)
C223 0.0295(16) 0.0180(15) 0.0259(18) 0.0030(13) 0.0027(13) -0.0068(12)
C224 0.0201(15) 0.0271(16) 0.0295(19) 0.0066(14) 0.0031(13) -0.0042(12)
C225 0.0195(14) 0.0277(17) 0.034(2) -0.0004(15) 0.0059(13) 0.0036(12)
C226 0.0201(14) 0.0186(14) 0.0263(18) -0.0041(13) 0.0006(12) -0.0013(11)
C231 0.0161(13) 0.0159(13) 0.0171(16) -0.0013(12) 0.0007(11) 0.0022(10)
C232 0.0310(16) 0.0275(17) 0.0214(18) 0.0001(14) 0.0031(13) -0.0035(13)
C233 0.0410(19) 0.0334(18) 0.0200(18) -0.0102(15) -0.0005(14) 0.0002(15)
C234 0.0308(17) 0.0211(16) 0.035(2) -0.0103(14) -0.0040(14) 0.0009(13)
C235 0.0282(16) 0.0163(15) 0.037(2) -0.0027(14) 0.0047(14) -0.0019(12)
C236 0.0217(14) 0.0207(15) 0.0202(17) -0.0025(13) 0.0063(12) 0.0012(11)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 B4 1.582(7) . ?
C1 B5 1.592(6) . ?
C1 B2 1.603(6) . ?
C1 B3 1.620(6) . ?
C1 H1 1.05(4) . ?
B2 B9 1.780(6) . ?
B2 B5 1.787(7) . ?
B2 B3 2.044(6) . ?
B2 Fe6 2.210(4) . ?
B2 H2 1.11(4) . ?
B3 B7 1.770(6) . ?
B3 B4 1.812(7) . ?
B3 Fe6 2.185(4) . ?
B3 H3 1.07(3) . ?
B4 B8 1.780(7) . ?
B4 B7 1.790(7) . ?
B4 B5 1.809(6) . ?
B4 H4 1.14(4) . ?
B5 B8 1.771(7) . ?
B5 B9 1.778(6) . ?
B5 H5 1.12(4) . ?
Fe6 C61 1.770(4) . ?
Fe6 C63 1.772(3) . ?
Fe6 C62 1.779(4) . ?
Fe6 B10 2.073(4) . ?
Fe6 B7 2.221(4) . ?
Fe6 B9 2.270(4) . ?
B7 B10 1.747(6) . ?
B7 B8 1.833(6) . ?
B7 H7 1.14(4) . ?
B8 B10 1.696(7) . ?
B8 B9 1.813(6) . ?
B8 H8 1.19(4) . ?
B9 B10 1.741(6) . ?
B9 H9 1.08(4) . ?
B10 H10 1.16(4) . ?
C61 O61 1.150(4) . ?
C62 O62 1.140(4) . ?
C63 O63 1.149(4) . ?
P1 N1 1.589(2) . ?
P1 C121 1.796(3) . ?
P1 C111 1.800(3) . ?
P1 C131 1.805(3) . ?
N1 P2 1.586(2) . ?
C111 C112 1.388(4) . ?
C111 C116 1.397(4) . ?
C112 C113 1.387(4) . ?
C112 H112 0.9500 . ?
C113 C114 1.380(5) . ?
C113 H113 0.9500 . ?
C114 C115 1.380(5) . ?
C114 H114 0.9500 . ?
C115 C116 1.382(4) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C121 C126 1.397(4) . ?
C121 C122 1.399(4) . ?
C122 C123 1.382(4) . ?
C122 H122 0.9500 . ?
C123 C124 1.390(5) . ?
C123 H123 0.9500 . ?
C124 C125 1.372(5) . ?
C124 H124 0.9500 . ?
C125 C126 1.390(4) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
C131 C136 1.392(4) . ?
C131 C132 1.395(4) . ?
C132 C133 1.388(4) . ?
C132 H132 0.9500 . ?
C133 C134 1.381(4) . ?
C133 H133 0.9500 . ?
C134 C135 1.379(4) . ?
C134 H134 0.9500 . ?
C135 C136 1.390(4) . ?
C135 H135 0.9500 . ?
C136 H136 0.9500 . ?
P2 C231 1.793(3) . ?
P2 C221 1.801(3) . ?
P2 C211 1.803(3) . ?
C211 C212 1.395(4) . ?
C211 C216 1.405(4) . ?
C212 C213 1.385(4) . ?
C212 H212 0.9500 . ?
C213 C214 1.385(4) . ?
C213 H213 0.9500 . ?
C214 C215 1.388(4) . ?
C214 H214 0.9500 . ?
C215 C216 1.381(4) . ?
C215 H215 0.9500 . ?
C216 H216 0.9500 . ?
C221 C226 1.389(4) . ?
C221 C222 1.397(4) . ?
C222 C223 1.386(4) . ?
C222 H222 0.9500 . ?
C223 C224 1.383(4) . ?
C223 H223 0.9500 . ?
C224 C225 1.382(4) . ?
C224 H224 0.9500 . ?
C225 C226 1.388(4) . ?
C225 H225 0.9500 . ?
C226 H226 0.9500 . ?
C231 C236 1.385(4) . ?
C231 C232 1.398(4) . ?
C232 C233 1.380(4) . ?
C232 H232 0.9500 . ?
C233 C234 1.378(5) . ?
C233 H233 0.9500 . ?
C234 C235 1.376(5) . ?
C234 H234 0.9500 . ?
C235 C236 1.384(4) . ?
C235 H235 0.9500 . ?
C236 H236 0.9500 . ?
|
1101159.cif | #------------------------------------------------------------------------------
#$Date: 2018-09-01 01:47:22 +0300 (Sat, 01 Sep 2018) $
#$Revision: 210270 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/11/1101159.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101159
loop_
_publ_author_name
'Franken, Andreas'
'McGrath, Thomas D.'
'Stone, F. Gordon A.'
_publ_section_title
;
Ten-Vertex Iron--Monocarborane Complexes: Synthesis and Reactivity of
the Anion [4,9-{Fe(CO)~4~}-9,9,9-(CO)~3~-arachno-9,6-FeCB~8~H~11~]^-^
;
_journal_coden_ASTM INOCAJ
_journal_issue 6
_journal_name_full 'Inorganic Chemistry'
_journal_page_first 2669
_journal_page_last 2677
_journal_paper_doi 10.1021/ic051946i
_journal_volume 45
_journal_year 2006
_chemical_formula_sum 'C8 H12 B8 Fe2 O7'
_chemical_formula_weight 418.36
_space_group_IT_number 61
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_Hall '-P 2ac 2ab'
_symmetry_space_group_name_H-M 'P b c a'
_cell_angle_alpha 90.00
_cell_angle_beta 90.00
_cell_angle_gamma 90.00
_cell_formula_units_Z 8
_cell_length_a 11.8803(4)
_cell_length_b 15.9624(7)
_cell_length_c 17.6111(7)
_cell_measurement_temperature 110(2)
_cell_volume 3339.7(2)
_diffrn_ambient_temperature 110(2)
_exptl_crystal_density_diffrn 1.664
_cod_duplicate_entry 4300715
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
;
_cod_database_code 1101159
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.742969(10) 0.192126(8) 0.391993(8) 0.01055(4) Uani 1 1 d . . .
C11 C 0.84212(8) 0.25405(7) 0.33871(6) 0.01625(19) Uani 1 1 d . . .
O11 O 0.90188(7) 0.29643(5) 0.30592(5) 0.02721(18) Uani 1 1 d . . .
C12 C 0.69281(8) 0.28274(6) 0.43952(6) 0.01507(18) Uani 1 1 d . . .
O12 O 0.66313(6) 0.34337(5) 0.46771(5) 0.02179(16) Uani 1 1 d . . .
C13 C 0.62712(8) 0.18944(6) 0.32691(6) 0.01599(18) Uani 1 1 d . . .
O13 O 0.55205(7) 0.18851(5) 0.28654(5) 0.02490(17) Uani 1 1 d . . .
Fe2 Fe 0.830538(11) 0.050266(9) 0.334695(8) 0.01122(4) Uani 1 1 d . . .
C21 C 0.82522(8) 0.09829(6) 0.24108(6) 0.01581(18) Uani 1 1 d . . .
O21 O 0.81922(7) 0.12561(5) 0.18209(5) 0.02378(17) Uani 1 1 d . . .
C22 C 0.68572(8) 0.01470(6) 0.31956(6) 0.01613(18) Uani 1 1 d . . .
O22 O 0.59862(6) -0.00905(5) 0.30465(5) 0.02410(17) Uani 1 1 d . . .
C23 C 0.97431(8) 0.08915(7) 0.35176(6) 0.01570(18) Uani 1 1 d . . .
O23 O 1.06459(6) 0.10865(5) 0.36001(5) 0.02350(17) Uani 1 1 d . . .
C24 C 0.88490(9) -0.05306(6) 0.31032(6) 0.01650(19) Uani 1 1 d . . .
O24 O 0.91631(7) -0.11757(5) 0.29424(5) 0.02436(17) Uani 1 1 d . . .
B1 B 0.71660(12) 0.04419(8) 0.53279(7) 0.0231(3) Uani 1 1 d . . .
H1 H 0.7002(12) -0.0255(9) 0.5364(8) 0.028 Uiso 1 1 d . . .
B2 B 0.75383(14) 0.10162(9) 0.61265(8) 0.0286(3) Uani 1 1 d . . .
H2 H 0.7594(13) 0.0760(11) 0.6671(9) 0.034 Uiso 1 1 d . . .
B3 B 0.85651(12) 0.08716(8) 0.54351(7) 0.0218(2) Uani 1 1 d . . .
H3 H 0.9298(12) 0.0483(8) 0.5532(8) 0.026 Uiso 1 1 d . . .
B4 B 0.78595(9) 0.09172(7) 0.45563(6) 0.0145(2) Uani 1 1 d . . .
H4 H 0.8246(10) 0.0289(8) 0.4229(8) 0.017 Uiso 1 1 d . . .
B5 B 0.61930(13) 0.12101(8) 0.57099(8) 0.0268(3) Uani 1 1 d . . .
H5 H 0.5417(12) 0.1009(9) 0.6001(8) 0.032 Uiso 1 1 d . . .
H1M H 0.5966(12) 0.1590(10) 0.5083(8) 0.032 Uiso 1 1 d . . .
C6 C 0.70034(12) 0.19741(8) 0.61342(7) 0.0269(3) Uani 1 1 d . . .
H61 H 0.6850(13) 0.2130(10) 0.6645(9) 0.032 Uiso 1 1 d . . .
H62 H 0.6837(13) 0.2424(9) 0.5794(9) 0.032 Uiso 1 1 d . . .
B7 B 0.84105(12) 0.18860(9) 0.58856(7) 0.0242(3) Uani 1 1 d . . .
H7 H 0.9057(12) 0.2123(9) 0.6286(9) 0.029 Uiso 1 1 d . . .
H2M H 0.8367(12) 0.2347(9) 0.5272(8) 0.029 Uiso 1 1 d . . .
B8 B 0.87084(10) 0.17740(8) 0.48441(7) 0.0169(2) Uani 1 1 d . . .
H8 H 0.9578(11) 0.1920(8) 0.4686(7) 0.020 Uiso 1 1 d . . .
B10 B 0.63925(10) 0.10619(8) 0.46592(7) 0.0186(2) Uani 1 1 d . . .
H10 H 0.5682(11) 0.0736(8) 0.4372(8) 0.022 Uiso 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.01168(6) 0.00880(7) 0.01118(7) 0.00009(5) -0.00012(4) 0.00011(5)
C11 0.0195(4) 0.0126(4) 0.0167(5) -0.0022(4) 0.0004(3) 0.0008(4)
O11 0.0332(4) 0.0190(4) 0.0294(5) -0.0002(3) 0.0115(4) -0.0074(3)
C12 0.0154(4) 0.0151(5) 0.0147(4) 0.0015(4) -0.0005(3) -0.0004(3)
O12 0.0251(4) 0.0159(4) 0.0244(4) -0.0035(3) 0.0018(3) 0.0030(3)
C13 0.0178(4) 0.0115(4) 0.0186(5) -0.0024(4) 0.0000(3) 0.0019(4)
O13 0.0230(4) 0.0222(4) 0.0296(4) -0.0063(3) -0.0110(3) 0.0037(3)
Fe2 0.01378(6) 0.00932(7) 0.01057(7) 0.00034(5) 0.00190(4) 0.00013(5)
C21 0.0169(4) 0.0128(4) 0.0178(5) -0.0004(4) 0.0004(3) -0.0024(3)
O21 0.0304(4) 0.0238(4) 0.0171(4) 0.0058(3) -0.0027(3) -0.0057(3)
C22 0.0217(4) 0.0117(4) 0.0150(4) -0.0014(4) 0.0038(3) -0.0007(4)
O22 0.0221(3) 0.0221(4) 0.0280(4) -0.0056(3) 0.0021(3) -0.0066(3)
C23 0.0199(4) 0.0141(5) 0.0132(4) 0.0018(4) 0.0023(3) 0.0024(4)
O23 0.0184(3) 0.0280(4) 0.0241(4) 0.0026(3) 0.0005(3) -0.0023(3)
C24 0.0205(4) 0.0158(5) 0.0132(5) 0.0016(4) 0.0025(3) 0.0005(4)
O24 0.0327(4) 0.0157(4) 0.0247(4) -0.0011(3) 0.0043(3) 0.0066(3)
B1 0.0382(7) 0.0141(5) 0.0169(6) 0.0023(4) 0.0108(5) 0.0022(5)
B2 0.0529(9) 0.0205(6) 0.0124(6) 0.0022(5) 0.0057(5) 0.0089(6)
B3 0.0349(6) 0.0176(6) 0.0129(5) -0.0002(4) -0.0027(4) 0.0073(5)
B4 0.0201(4) 0.0114(5) 0.0122(5) -0.0009(4) 0.0019(4) 0.0019(4)
B5 0.0396(7) 0.0196(6) 0.0212(6) -0.0002(5) 0.0159(5) 0.0009(6)
C6 0.0453(7) 0.0208(6) 0.0145(5) -0.0026(4) 0.0072(5) 0.0069(5)
B7 0.0376(7) 0.0203(6) 0.0147(6) -0.0030(5) -0.0056(5) 0.0071(5)
B8 0.0196(5) 0.0160(5) 0.0150(5) -0.0016(4) -0.0041(4) 0.0015(4)
B10 0.0210(5) 0.0155(5) 0.0193(6) -0.0022(4) 0.0083(4) -0.0025(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C12 1.7742(10) . ?
Fe1 C13 1.7916(10) . ?
Fe1 C11 1.8015(11) . ?
Fe1 B4 2.0213(11) . ?
Fe1 B8 2.2387(11) . ?
Fe1 B10 2.2573(12) . ?
Fe1 Fe2 2.6885(2) . ?
C11 O11 1.1380(13) . ?
C12 O12 1.1434(13) . ?
C13 O13 1.1406(12) . ?
Fe2 C21 1.8192(11) . ?
Fe2 C24 1.8226(10) . ?
Fe2 C22 1.8313(10) . ?
Fe2 C23 1.8420(10) . ?
Fe2 B4 2.2923(11) . ?
Fe2 H4 1.592(13) . ?
C21 O21 1.1289(13) . ?
C22 O22 1.1328(12) . ?
C23 O23 1.1262(12) . ?
C24 O24 1.1313(13) . ?
B1 B2 1.736(2) . ?
B1 B4 1.7609(17) . ?
B1 B10 1.7918(19) . ?
B1 B3 1.808(2) . ?
B1 B5 1.8146(18) . ?
B1 H1 1.132(14) . ?
B2 C6 1.6559(19) . ?
B2 B3 1.7390(19) . ?
B2 B7 1.784(2) . ?
B2 B5 1.786(2) . ?
B2 H2 1.045(17) . ?
B3 B4 1.7615(17) . ?
B3 B8 1.7852(18) . ?
B3 B7 1.8126(18) . ?
B3 H3 1.083(14) . ?
B4 B10 1.7674(16) . ?
B4 B8 1.7732(16) . ?
B4 H4 1.245(13) . ?
B5 C6 1.724(2) . ?
B5 B10 1.8804(18) . ?
B5 H5 1.102(15) . ?
B5 H1M 1.288(15) . ?
C6 B7 1.734(2) . ?
C6 H61 0.952(15) . ?
C6 H62 0.956(15) . ?
B7 B8 1.8767(18) . ?
B7 H7 1.109(15) . ?
B7 H2M 1.308(15) . ?
B8 H2M 1.252(14) . ?
B8 H8 1.095(13) . ?
B10 H1M 1.235(15) . ?
B10 H10 1.113(14) . ?
|
1101160.cif | #------------------------------------------------------------------------------
#$Date: 2018-09-01 01:47:22 +0300 (Sat, 01 Sep 2018) $
#$Revision: 210270 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/11/1101160.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101160
loop_
_publ_author_name
'Franken, Andreas'
'McGrath, Thomas D.'
'Stone, F. Gordon A.'
_publ_section_title
;
Ten-Vertex Iron--Monocarborane Complexes: Synthesis and Reactivity of
the Anion [4,9-{Fe(CO)~4~}-9,9,9-(CO)~3~-arachno-9,6-FeCB~8~H~11~]^-^
;
_journal_coden_ASTM INOCAJ
_journal_issue 6
_journal_name_full 'Inorganic Chemistry'
_journal_page_first 2669
_journal_page_last 2677
_journal_paper_doi 10.1021/ic051946i
_journal_volume 45
_journal_year 2006
_chemical_formula_sum 'C31 H38 B8 Cu Fe2 O7 P'
_chemical_formula_weight 815.30
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 96.175(6)
_cell_angle_beta 110.698(5)
_cell_angle_gamma 106.957(5)
_cell_formula_units_Z 2
_cell_length_a 11.4290(14)
_cell_length_b 12.8599(17)
_cell_length_c 14.3117(18)
_cell_measurement_temperature 110(2)
_cell_volume 1829.3(4)
_diffrn_ambient_temperature 110(2)
_exptl_crystal_density_diffrn 1.480
_cod_duplicate_entry 4300716
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
;
_cod_database_code 1101160
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.054423(19) 0.060121(17) 0.343363(15) 0.01358(5) Uani 1 1 d . . .
Fe2 Fe 0.289827(19) 0.093871(17) 0.318405(15) 0.01365(5) Uani 1 1 d . . .
B1 B 0.08795(15) 0.25850(13) 0.20389(12) 0.0131(3) Uani 1 1 d . . .
H1 H 0.1709(17) 0.3280(14) 0.2027(13) 0.016 Uiso 1 1 d . . .
B2 B -0.07155(16) 0.21608(14) 0.10506(13) 0.0154(3) Uani 1 1 d . . .
H2 H -0.0986(17) 0.2561(14) 0.0433(14) 0.018 Uiso 1 1 d . . .
B3 B 0.01525(15) 0.12383(13) 0.11163(12) 0.0133(3) Uani 1 1 d . . .
H3 H 0.0513(16) 0.1071(14) 0.0491(13) 0.016 Uiso 1 1 d . . .
B4 B 0.11035(15) 0.13530(13) 0.24337(12) 0.0125(3) Uani 1 1 d . . .
B5 B -0.04665(16) 0.28082(14) 0.23192(13) 0.0164(3) Uani 1 1 d . . .
H5 H -0.0474(17) 0.3639(15) 0.2487(13) 0.020 Uiso 1 1 d . . .
H1M H -0.0289(17) 0.2419(15) 0.3130(14) 0.020 Uiso 1 1 d . . .
C6 C -0.19271(14) 0.17531(13) 0.14638(12) 0.0190(3) Uani 1 1 d . . .
H61 H -0.2656(18) 0.1980(15) 0.1052(14) 0.023 Uiso 1 1 d . . .
H62 H -0.2115(18) 0.1381(16) 0.1928(15) 0.023 Uiso 1 1 d . . .
B7 B -0.16127(16) 0.06933(14) 0.08500(13) 0.0172(3) Uani 1 1 d . . .
H7 H -0.2321(18) 0.0186(15) 0.0105(14) 0.021 Uiso 1 1 d . . .
H2M H -0.1575(17) 0.0091(15) 0.1509(14) 0.021 Uiso 1 1 d . . .
B8 B -0.03764(15) 0.01459(13) 0.17196(12) 0.0143(3) Uani 1 1 d . . .
H8 H -0.0451(17) -0.0662(15) 0.1355(13) 0.017 Uiso 1 1 d . . .
B10 B 0.08310(16) 0.23481(14) 0.32360(13) 0.0149(3) Uani 1 1 d . . .
H10 H 0.1502(17) 0.3012(15) 0.3872(14) 0.018 Uiso 1 1 d . . .
C11 C 0.02749(15) -0.08675(13) 0.33803(12) 0.0210(3) Uani 1 1 d . . .
O11 O 0.00566(14) -0.18088(10) 0.33179(11) 0.0341(3) Uani 1 1 d . . .
C12 C -0.10156(15) 0.05089(12) 0.34783(12) 0.0181(3) Uani 1 1 d . . .
O12 O -0.20150(11) 0.04631(10) 0.35210(10) 0.0264(3) Uani 1 1 d . . .
C13 C 0.15136(15) 0.12400(13) 0.47831(12) 0.0193(3) Uani 1 1 d . . .
O13 O 0.21132(13) 0.16851(11) 0.56320(9) 0.0295(3) Uani 1 1 d . . .
C21 C 0.33715(15) 0.03115(14) 0.42788(12) 0.0215(3) Uani 1 1 d . . .
O21 O 0.36675(13) -0.00777(11) 0.49642(10) 0.0336(3) Uani 1 1 d . . .
C22 C 0.36079(14) 0.23656(13) 0.39524(11) 0.0179(3) Uani 1 1 d . . .
O22 O 0.41266(11) 0.32634(10) 0.44418(9) 0.0256(2) Uani 1 1 d . . .
C23 C 0.20882(14) -0.03941(13) 0.22389(12) 0.0191(3) Uani 1 1 d . . .
O23 O 0.16859(12) -0.12379(10) 0.16694(10) 0.0286(3) Uani 1 1 d . . .
C24 C 0.43019(15) 0.11903(13) 0.28333(12) 0.0203(3) Uani 1 1 d . . .
O24 O 0.52226(12) 0.12928(11) 0.26465(10) 0.0297(3) Uani 1 1 d . . .
Cu1 Cu 0.247044(17) 0.187382(15) 0.166235(14) 0.01477(5) Uani 1 1 d . . .
P1 P 0.35717(3) 0.30218(3) 0.09300(3) 0.01234(7) Uani 1 1 d . . .
C111 C 0.51572(13) 0.40358(12) 0.18848(11) 0.0142(3) Uani 1 1 d . . .
C112 C 0.63466(14) 0.43311(13) 0.17378(12) 0.0187(3) Uani 1 1 d . . .
H112 H 0.6357 0.3991 0.1120 0.022 Uiso 1 1 calc R . .
C113 C 0.75180(15) 0.51241(14) 0.24957(13) 0.0231(3) Uani 1 1 d . . .
H113 H 0.8323 0.5320 0.2392 0.028 Uiso 1 1 calc R . .
C114 C 0.75117(16) 0.56280(14) 0.33999(13) 0.0240(3) Uani 1 1 d . . .
H114 H 0.8311 0.6167 0.3914 0.029 Uiso 1 1 calc R . .
C115 C 0.63312(17) 0.53430(14) 0.35536(13) 0.0256(3) Uani 1 1 d . . .
H115 H 0.6323 0.5693 0.4170 0.031 Uiso 1 1 calc R . .
C116 C 0.51637(15) 0.45450(14) 0.28032(12) 0.0209(3) Uani 1 1 d . . .
H116 H 0.4364 0.4344 0.2915 0.025 Uiso 1 1 calc R . .
C121 C 0.26086(13) 0.38720(12) 0.03513(11) 0.0138(3) Uani 1 1 d . . .
C122 C 0.31057(15) 0.50399(12) 0.06259(12) 0.0177(3) Uani 1 1 d . . .
H122 H 0.3991 0.5431 0.1126 0.021 Uiso 1 1 calc R . .
C123 C 0.23002(16) 0.56341(13) 0.01644(12) 0.0203(3) Uani 1 1 d . . .
H123 H 0.2634 0.6428 0.0362 0.024 Uiso 1 1 calc R . .
C124 C 0.10162(15) 0.50685(13) -0.05808(12) 0.0194(3) Uani 1 1 d . . .
H124 H 0.0477 0.5476 -0.0900 0.023 Uiso 1 1 calc R . .
C125 C 0.05168(15) 0.39036(13) -0.08610(12) 0.0192(3) Uani 1 1 d . . .
H125 H -0.0361 0.3517 -0.1375 0.023 Uiso 1 1 calc R . .
C126 C 0.12990(14) 0.33048(12) -0.03913(12) 0.0170(3) Uani 1 1 d . . .
H126 H 0.0947 0.2510 -0.0573 0.020 Uiso 1 1 calc R . .
C131 C 0.39666(13) 0.24415(12) -0.00948(11) 0.0132(3) Uani 1 1 d . . .
C132 C 0.36213(14) 0.27306(13) -0.10451(11) 0.0181(3) Uani 1 1 d . . .
H132 H 0.3187 0.3260 -0.1167 0.022 Uiso 1 1 calc R . .
C133 C 0.39126(16) 0.22435(14) -0.18126(12) 0.0224(3) Uani 1 1 d . . .
H133 H 0.3670 0.2440 -0.2457 0.027 Uiso 1 1 calc R . .
C134 C 0.45543(15) 0.14732(13) -0.16427(12) 0.0208(3) Uani 1 1 d . . .
H134 H 0.4745 0.1141 -0.2170 0.025 Uiso 1 1 calc R . .
C135 C 0.49162(15) 0.11901(13) -0.06963(12) 0.0193(3) Uani 1 1 d . . .
H135 H 0.5369 0.0673 -0.0574 0.023 Uiso 1 1 calc R . .
C136 C 0.46157(14) 0.16626(12) 0.00721(11) 0.0165(3) Uani 1 1 d . . .
H136 H 0.4851 0.1456 0.0713 0.020 Uiso 1 1 calc R . .
C51 C 0.6373(3) 0.2974(2) 0.68263(18) 0.0519(6) Uani 1 1 d . . .
H51A H 0.5849 0.3230 0.7149 0.078 Uiso 1 1 calc R A 1
H51B H 0.6930 0.2635 0.7291 0.078 Uiso 1 1 calc R A 1
H51C H 0.5767 0.2417 0.6181 0.078 Uiso 1 1 calc R A 1
C52A C 0.7252(2) 0.3950(2) 0.66081(16) 0.0425(5) Uani 0.604(4) 1 d PD B 1
H52A H 0.7794 0.4502 0.7276 0.051 Uiso 0.604(4) 1 calc PR B 1
H52B H 0.6643 0.4287 0.6178 0.051 Uiso 0.604(4) 1 calc PR B 1
C53A C 0.8227(3) 0.3911(3) 0.6108(2) 0.0300(8) Uani 0.604(4) 1 d PD B 1
H53A H 0.8743 0.4682 0.6119 0.036 Uiso 0.604(4) 1 calc PR B 1
H53B H 0.8867 0.3581 0.6509 0.036 Uiso 0.604(4) 1 calc PR B 1
C54A C 0.7496(3) 0.3226(2) 0.5011(2) 0.0262(7) Uani 0.604(4) 1 d PD B 1
H54A H 0.6829 0.3532 0.4610 0.031 Uiso 0.604(4) 1 calc PR B 1
H54B H 0.7020 0.2442 0.4996 0.031 Uiso 0.604(4) 1 calc PR B 1
C55A C 0.8555(2) 0.3269(2) 0.45221(18) 0.0486(6) Uani 0.604(4) 1 d PD B 1
H55A H 0.8091 0.2833 0.3808 0.073 Uiso 0.604(4) 1 calc PR B 1
H55B H 0.9204 0.2955 0.4916 0.073 Uiso 0.604(4) 1 calc PR B 1
H55C H 0.9023 0.4047 0.4540 0.073 Uiso 0.604(4) 1 calc PR B 1
C52B C 0.7252(2) 0.3950(2) 0.66081(16) 0.0425(5) Uani 0.396(4) 1 d PD B 2
H52C H 0.8084 0.4387 0.7220 0.051 Uiso 0.396(4) 1 calc PR B 2
H52D H 0.6778 0.4450 0.6317 0.051 Uiso 0.396(4) 1 calc PR B 2
C53B C 0.7517(5) 0.3219(4) 0.5763(4) 0.0287(12) Uani 0.396(4) 1 d PD B 2
H53C H 0.7856 0.2647 0.6051 0.034 Uiso 0.396(4) 1 calc PR B 2
H53D H 0.6673 0.2834 0.5146 0.034 Uiso 0.396(4) 1 calc PR B 2
C54B C 0.8532(4) 0.3998(4) 0.5478(3) 0.0282(11) Uani 0.396(4) 1 d PD B 2
H54C H 0.9424 0.4285 0.6057 0.034 Uiso 0.396(4) 1 calc PR B 2
H54D H 0.8268 0.4640 0.5291 0.034 Uiso 0.396(4) 1 calc PR B 2
C55B C 0.8555(2) 0.3269(2) 0.45221(18) 0.0486(6) Uani 0.396(4) 1 d PD B 2
H55D H 0.9209 0.3730 0.4300 0.073 Uiso 0.396(4) 1 calc PR B 2
H55E H 0.7665 0.2995 0.3957 0.073 Uiso 0.396(4) 1 calc PR B 2
H55F H 0.8804 0.2632 0.4719 0.073 Uiso 0.396(4) 1 calc PR B 2
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.01552(9) 0.01277(10) 0.01392(10) 0.00448(8) 0.00740(8) 0.00481(8)
Fe2 0.01392(9) 0.01406(10) 0.01370(10) 0.00418(8) 0.00525(8) 0.00609(8)
B1 0.0144(7) 0.0105(7) 0.0148(7) 0.0029(6) 0.0060(6) 0.0048(6)
B2 0.0151(7) 0.0149(8) 0.0165(7) 0.0035(6) 0.0059(6) 0.0064(6)
B3 0.0134(6) 0.0122(7) 0.0135(7) 0.0026(6) 0.0052(6) 0.0039(6)
B4 0.0140(6) 0.0112(7) 0.0127(7) 0.0022(6) 0.0060(6) 0.0045(6)
B5 0.0185(7) 0.0155(8) 0.0183(8) 0.0038(6) 0.0091(6) 0.0084(6)
C6 0.0142(6) 0.0216(8) 0.0232(8) 0.0064(6) 0.0078(6) 0.0084(6)
B7 0.0148(7) 0.0167(8) 0.0177(8) 0.0035(6) 0.0049(6) 0.0047(6)
B8 0.0140(7) 0.0120(7) 0.0157(7) 0.0029(6) 0.0060(6) 0.0032(6)
B10 0.0156(7) 0.0140(7) 0.0154(7) 0.0028(6) 0.0068(6) 0.0050(6)
C11 0.0229(7) 0.0220(8) 0.0234(8) 0.0099(6) 0.0137(6) 0.0085(6)
O11 0.0436(7) 0.0197(6) 0.0490(8) 0.0159(6) 0.0254(7) 0.0139(6)
C12 0.0233(7) 0.0131(7) 0.0184(7) 0.0046(6) 0.0102(6) 0.0044(6)
O12 0.0232(6) 0.0260(6) 0.0352(7) 0.0084(5) 0.0180(5) 0.0080(5)
C13 0.0221(7) 0.0189(7) 0.0207(7) 0.0086(6) 0.0116(6) 0.0073(6)
O13 0.0372(7) 0.0303(7) 0.0164(6) 0.0045(5) 0.0087(5) 0.0086(5)
C21 0.0194(7) 0.0255(8) 0.0232(8) 0.0081(7) 0.0094(6) 0.0110(6)
O21 0.0339(7) 0.0463(8) 0.0326(7) 0.0250(6) 0.0153(6) 0.0231(6)
C22 0.0143(6) 0.0237(8) 0.0160(7) 0.0045(6) 0.0055(5) 0.0078(6)
O22 0.0212(5) 0.0238(6) 0.0246(6) -0.0035(5) 0.0068(5) 0.0042(5)
C23 0.0175(7) 0.0202(8) 0.0227(7) 0.0079(6) 0.0081(6) 0.0103(6)
O23 0.0293(6) 0.0205(6) 0.0326(7) -0.0013(5) 0.0094(5) 0.0106(5)
C24 0.0210(7) 0.0192(8) 0.0197(7) 0.0028(6) 0.0073(6) 0.0077(6)
O24 0.0236(6) 0.0394(7) 0.0332(7) 0.0106(6) 0.0163(5) 0.0144(5)
Cu1 0.01481(8) 0.01511(9) 0.01731(9) 0.00663(7) 0.00879(7) 0.00551(7)
P1 0.01267(15) 0.01156(17) 0.01428(16) 0.00379(13) 0.00669(13) 0.00458(13)
C111 0.0148(6) 0.0123(6) 0.0152(6) 0.0035(5) 0.0058(5) 0.0047(5)
C112 0.0170(6) 0.0195(7) 0.0190(7) 0.0033(6) 0.0081(6) 0.0051(6)
C113 0.0155(7) 0.0242(8) 0.0261(8) 0.0033(7) 0.0075(6) 0.0041(6)
C114 0.0194(7) 0.0204(8) 0.0224(8) -0.0002(6) 0.0017(6) 0.0038(6)
C115 0.0277(8) 0.0254(9) 0.0194(8) -0.0029(7) 0.0086(7) 0.0076(7)
C116 0.0210(7) 0.0235(8) 0.0192(7) 0.0021(6) 0.0107(6) 0.0073(6)
C121 0.0149(6) 0.0144(7) 0.0164(6) 0.0058(5) 0.0092(5) 0.0069(5)
C122 0.0182(7) 0.0138(7) 0.0210(7) 0.0041(6) 0.0087(6) 0.0046(5)
C123 0.0268(7) 0.0127(7) 0.0260(8) 0.0060(6) 0.0139(7) 0.0089(6)
C124 0.0241(7) 0.0191(7) 0.0239(8) 0.0102(6) 0.0137(6) 0.0135(6)
C125 0.0178(7) 0.0194(7) 0.0209(7) 0.0064(6) 0.0068(6) 0.0080(6)
C126 0.0187(7) 0.0127(7) 0.0202(7) 0.0046(6) 0.0078(6) 0.0062(5)
C131 0.0120(6) 0.0122(6) 0.0142(6) 0.0012(5) 0.0059(5) 0.0025(5)
C132 0.0191(7) 0.0195(7) 0.0167(7) 0.0050(6) 0.0068(6) 0.0088(6)
C133 0.0238(7) 0.0281(9) 0.0146(7) 0.0038(6) 0.0075(6) 0.0090(7)
C134 0.0201(7) 0.0204(8) 0.0189(7) -0.0026(6) 0.0088(6) 0.0045(6)
C135 0.0188(7) 0.0162(7) 0.0245(8) 0.0021(6) 0.0101(6) 0.0076(6)
C136 0.0160(6) 0.0155(7) 0.0184(7) 0.0050(6) 0.0073(6) 0.0052(5)
C51 0.0587(14) 0.0427(13) 0.0410(12) 0.0099(10) 0.0063(11) 0.0167(11)
C52A 0.0406(11) 0.0603(14) 0.0320(10) 0.0068(10) 0.0172(9) 0.0238(10)
C53A 0.0255(14) 0.0233(16) 0.0303(16) -0.0045(13) 0.0075(13) 0.0019(13)
C54A 0.0240(13) 0.0251(15) 0.0278(16) 0.0046(12) 0.0100(12) 0.0074(11)
C55A 0.0636(14) 0.0601(15) 0.0427(12) 0.0129(11) 0.0338(12) 0.0351(12)
C52B 0.0406(11) 0.0603(14) 0.0320(10) 0.0068(10) 0.0172(9) 0.0238(10)
C53B 0.027(2) 0.029(3) 0.029(3) 0.001(2) 0.0091(19) 0.014(2)
C54B 0.032(2) 0.027(2) 0.027(2) 0.0029(19) 0.0141(19) 0.0115(19)
C55B 0.0636(14) 0.0601(15) 0.0427(12) 0.0129(11) 0.0338(12) 0.0351(12)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C12 1.7763(15) . ?
Fe1 C13 1.8021(16) . ?
Fe1 C11 1.8114(16) . ?
Fe1 B4 1.9937(15) . ?
Fe1 B8 2.2304(17) . ?
Fe1 B10 2.2376(17) . ?
Fe1 Fe2 2.7543(4) . ?
Fe2 C24 1.7976(15) . ?
Fe2 C22 1.8170(16) . ?
Fe2 C23 1.8206(16) . ?
Fe2 C21 1.8235(16) . ?
Fe2 B4 2.2018(15) . ?
Fe2 Cu1 2.5655(4) . ?
B1 B2 1.747(2) . ?
B1 B10 1.789(2) . ?
B1 B4 1.795(2) . ?
B1 B5 1.811(2) . ?
B1 B3 1.824(2) . ?
B1 Cu1 2.4474(15) . ?
B1 H1 1.104(17) . ?
B2 C6 1.662(2) . ?
B2 B3 1.745(2) . ?
B2 B7 1.800(2) . ?
B2 B5 1.801(2) . ?
B2 H2 1.067(17) . ?
B3 B4 1.777(2) . ?
B3 B8 1.794(2) . ?
B3 B7 1.811(2) . ?
B3 Cu1 2.3309(15) . ?
B3 H3 1.135(17) . ?
B4 B8 1.794(2) . ?
B4 B10 1.795(2) . ?
B4 Cu1 2.2082(15) . ?
B5 C6 1.733(2) . ?
B5 B10 1.891(2) . ?
B5 H5 1.072(18) . ?
B5 H1M 1.287(18) . ?
C6 B7 1.735(2) . ?
C6 H61 0.979(19) . ?
C6 H62 0.909(19) . ?
B7 B8 1.889(2) . ?
B7 H7 1.072(18) . ?
B7 H2M 1.281(18) . ?
B8 H2M 1.272(17) . ?
B8 H8 1.077(17) . ?
B10 H1M 1.267(17) . ?
B10 H10 1.050(18) . ?
C11 O11 1.1491(19) . ?
C12 O12 1.1501(18) . ?
C13 O13 1.1429(19) . ?
C21 O21 1.1388(19) . ?
C22 O22 1.1438(19) . ?
C23 O23 1.1434(19) . ?
C24 O24 1.1496(19) . ?
Cu1 H3 2.124(17) . ?
Cu1 P1 2.2458(4) . ?
Cu1 H1 2.309(17) . ?
P1 C111 1.8274(15) . ?
P1 C131 1.8277(14) . ?
P1 C121 1.8291(14) . ?
C111 C112 1.3980(19) . ?
C111 C116 1.401(2) . ?
C112 C113 1.396(2) . ?
C112 H112 0.9500 . ?
C113 C114 1.387(2) . ?
C113 H113 0.9500 . ?
C114 C115 1.393(2) . ?
C114 H114 0.9500 . ?
C115 C116 1.392(2) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C121 C122 1.396(2) . ?
C121 C126 1.405(2) . ?
C122 C123 1.399(2) . ?
C122 H122 0.9500 . ?
C123 C124 1.387(2) . ?
C123 H123 0.9500 . ?
C124 C125 1.393(2) . ?
C124 H124 0.9500 . ?
C125 C126 1.390(2) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
C131 C132 1.400(2) . ?
C131 C136 1.404(2) . ?
C132 C133 1.393(2) . ?
C132 H132 0.9500 . ?
C133 C134 1.388(2) . ?
C133 H133 0.9500 . ?
C134 C135 1.391(2) . ?
C134 H134 0.9500 . ?
C135 C136 1.393(2) . ?
C135 H135 0.9500 . ?
C136 H136 0.9500 . ?
C51 C52A 1.501(3) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52A C53A 1.531(4) . ?
C52A H52A 0.9900 . ?
C52A H52B 0.9900 . ?
C53A C54A 1.511(4) . ?
C53A H53A 0.9900 . ?
C53A H53B 0.9900 . ?
C54A C55A 1.589(3) . ?
C54A H54A 0.9900 . ?
C54A H54B 0.9900 . ?
C55A H55A 0.9800 . ?
C55A H55B 0.9800 . ?
C55A H55C 0.9800 . ?
C53B C54B 1.504(6) . ?
C53B H53C 0.9900 . ?
C53B H53D 0.9900 . ?
C54B H54C 0.9900 . ?
C54B H54D 0.9900 . ?
|
1101161.cif | #------------------------------------------------------------------------------
#$Date: 2018-09-01 01:47:22 +0300 (Sat, 01 Sep 2018) $
#$Revision: 210270 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/11/1101161.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101161
loop_
_publ_author_name
'Franken, Andreas'
'McGrath, Thomas D.'
'Stone, F. Gordon A.'
_publ_section_title
;
Ten-Vertex Iron--Monocarborane Complexes: Synthesis and Reactivity of
the Anion [4,9-{Fe(CO)~4~}-9,9,9-(CO)~3~-arachno-9,6-FeCB~8~H~11~]^-^
;
_journal_coden_ASTM INOCAJ
_journal_issue 6
_journal_name_full 'Inorganic Chemistry'
_journal_page_first 2669
_journal_page_last 2677
_journal_paper_doi 10.1021/ic051946i
_journal_volume 45
_journal_year 2006
_chemical_formula_sum 'C31 H38 Ag B8 Fe2 O7 P'
_chemical_formula_weight 859.63
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 97.590(4)
_cell_angle_beta 112.387(4)
_cell_angle_gamma 104.934(4)
_cell_formula_units_Z 2
_cell_length_a 11.5823(17)
_cell_length_b 12.8429(19)
_cell_length_c 14.420(2)
_cell_measurement_temperature 110(2)
_cell_volume 1851.6(5)
_diffrn_ambient_temperature 110(2)
_exptl_crystal_density_diffrn 1.542
_cod_duplicate_entry 4300717
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
;
_cod_database_code 1101161
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.05223(2) 0.55665(2) 0.341948(19) 0.01560(6) Uani 1 1 d . . .
Fe2 Fe 0.28381(2) 0.58488(2) 0.321191(19) 0.01562(6) Uani 1 1 d . . .
B1 B 0.07551(19) 0.75138(16) 0.20512(16) 0.0158(4) Uani 1 1 d . . .
H1 H 0.150(2) 0.8199(17) 0.2046(16) 0.019 Uiso 1 1 d . . .
B2 B -0.0850(2) 0.71044(17) 0.10723(17) 0.0192(4) Uani 1 1 d . . .
H2 H -0.119(2) 0.7507(17) 0.0451(17) 0.023 Uiso 1 1 d . . .
B3 B 0.00158(19) 0.61756(16) 0.11012(15) 0.0156(4) Uani 1 1 d . . .
H3 H 0.030(2) 0.6000(17) 0.0488(16) 0.019 Uiso 1 1 d . . .
B4 B 0.10125(18) 0.62898(15) 0.24230(15) 0.0143(3) Uani 1 1 d . . .
B5 B -0.0548(2) 0.77608(17) 0.23531(17) 0.0197(4) Uani 1 1 d . . .
H5 H -0.056(2) 0.8590(18) 0.2531(16) 0.024 Uiso 1 1 d . . .
H1M H -0.033(2) 0.7377(17) 0.3143(17) 0.024 Uiso 1 1 d . . .
C6 C -0.20004(18) 0.67144(16) 0.14914(16) 0.0217(4) Uani 1 1 d . . .
H62 H -0.216(2) 0.6415(19) 0.1985(18) 0.026 Uiso 1 1 d . . .
H61 H -0.268(2) 0.6915(18) 0.1137(18) 0.026 Uiso 1 1 d . . .
B7 B -0.1711(2) 0.56495(17) 0.08478(17) 0.0198(4) Uani 1 1 d . . .
H7 H -0.245(2) 0.5164(17) 0.0086(17) 0.024 Uiso 1 1 d . . .
B8 B -0.04410(19) 0.51004(16) 0.16903(16) 0.0165(4) Uani 1 1 d . . .
H8 H -0.053(2) 0.4275(17) 0.1291(16) 0.020 Uiso 1 1 d . . .
H2M H -0.160(2) 0.5062(17) 0.1481(16) 0.020 Uiso 1 1 d . . .
B10 B 0.0782(2) 0.73005(16) 0.32544(16) 0.0167(4) Uani 1 1 d . . .
H10 H 0.147(2) 0.7937(17) 0.3923(16) 0.020 Uiso 1 1 d . . .
C11 C 0.02677(19) 0.41052(16) 0.33471(15) 0.0228(4) Uani 1 1 d . . .
O11 O 0.00515(16) 0.31739(12) 0.32775(13) 0.0360(4) Uani 1 1 d . . .
C12 C -0.10016(19) 0.54979(15) 0.34658(15) 0.0207(4) Uani 1 1 d . . .
O12 O -0.19763(14) 0.54671(12) 0.35117(12) 0.0305(3) Uani 1 1 d . . .
C13 C 0.14946(19) 0.62097(16) 0.47837(15) 0.0225(4) Uani 1 1 d . . .
O13 O 0.20852(17) 0.66556(13) 0.56445(11) 0.0355(4) Uani 1 1 d . . .
C21 C 0.33153(19) 0.52681(17) 0.43246(16) 0.0253(4) Uani 1 1 d . . .
O21 O 0.36457(16) 0.49071(14) 0.50214(13) 0.0379(4) Uani 1 1 d . . .
C22 C 0.35282(18) 0.72968(16) 0.39401(14) 0.0207(4) Uani 1 1 d . . .
O22 O 0.40415(14) 0.82063(12) 0.44031(11) 0.0281(3) Uani 1 1 d . . .
C23 C 0.20166(18) 0.45256(15) 0.22375(15) 0.0207(4) Uani 1 1 d . . .
O23 O 0.16027(14) 0.36827(11) 0.16518(12) 0.0295(3) Uani 1 1 d . . .
C24 C 0.42755(19) 0.59979(16) 0.29670(16) 0.0233(4) Uani 1 1 d . . .
O24 O 0.52029(15) 0.60414(13) 0.28437(13) 0.0343(4) Uani 1 1 d . . .
Ag1 Ag 0.256803(13) 0.677333(11) 0.161757(11) 0.01885(4) Uani 1 1 d . . .
P1 P 0.36331(4) 0.80541(4) 0.08888(4) 0.01506(9) Uani 1 1 d . . .
C111 C 0.51969(17) 0.90482(14) 0.18778(14) 0.0171(3) Uani 1 1 d . . .
C112 C 0.63450(18) 0.93632(15) 0.17278(15) 0.0209(4) Uani 1 1 d . . .
H112 H 0.6337 0.9041 0.1092 0.025 Uiso 1 1 calc R . .
C113 C 0.75038(19) 1.01504(16) 0.25093(16) 0.0265(4) Uani 1 1 d . . .
H113 H 0.8284 1.0362 0.2404 0.032 Uiso 1 1 calc R . .
C114 C 0.7528(2) 1.06255(17) 0.34353(16) 0.0287(4) Uani 1 1 d . . .
H114 H 0.8320 1.1163 0.3964 0.034 Uiso 1 1 calc R . .
C115 C 0.6387(2) 1.03137(18) 0.35908(16) 0.0314(5) Uani 1 1 d . . .
H115 H 0.6400 1.0641 0.4227 0.038 Uiso 1 1 calc R . .
C116 C 0.5231(2) 0.95271(17) 0.28208(16) 0.0259(4) Uani 1 1 d . . .
H116 H 0.4457 0.9312 0.2934 0.031 Uiso 1 1 calc R . .
C121 C 0.26332(17) 0.88952(14) 0.03372(14) 0.0161(3) Uani 1 1 d . . .
C122 C 0.31352(18) 1.00531(15) 0.05876(15) 0.0205(4) Uani 1 1 d . . .
H122 H 0.4033 1.0439 0.1070 0.025 Uiso 1 1 calc R . .
C123 C 0.23176(19) 1.06470(15) 0.01286(16) 0.0234(4) Uani 1 1 d . . .
H123 H 0.2658 1.1439 0.0306 0.028 Uiso 1 1 calc R . .
C124 C 0.10121(19) 1.00900(15) -0.05841(15) 0.0219(4) Uani 1 1 d . . .
H124 H 0.0463 1.0499 -0.0902 0.026 Uiso 1 1 calc R . .
C125 C 0.05071(19) 0.89341(16) -0.08333(16) 0.0241(4) Uani 1 1 d . . .
H125 H -0.0386 0.8550 -0.1326 0.029 Uiso 1 1 calc R . .
C126 C 0.13078(18) 0.83407(15) -0.03612(15) 0.0219(4) Uani 1 1 d . . .
H126 H 0.0951 0.7551 -0.0514 0.026 Uiso 1 1 calc R . .
C131 C 0.40039(16) 0.74802(14) -0.01442(13) 0.0155(3) Uani 1 1 d . . .
C132 C 0.36737(18) 0.78016(15) -0.10702(14) 0.0206(4) Uani 1 1 d . . .
H132 H 0.3259 0.8353 -0.1172 0.025 Uiso 1 1 calc R . .
C133 C 0.3950(2) 0.73182(17) -0.18475(15) 0.0248(4) Uani 1 1 d . . .
H133 H 0.3720 0.7539 -0.2479 0.030 Uiso 1 1 calc R . .
C134 C 0.45580(19) 0.65165(16) -0.17052(16) 0.0253(4) Uani 1 1 d . . .
H134 H 0.4745 0.6188 -0.2238 0.030 Uiso 1 1 calc R . .
C135 C 0.48933(19) 0.61942(16) -0.07852(16) 0.0240(4) Uani 1 1 d . . .
H135 H 0.5318 0.5649 -0.0684 0.029 Uiso 1 1 calc R . .
C136 C 0.46090(17) 0.66681(15) -0.00097(15) 0.0193(3) Uani 1 1 d . . .
H136 H 0.4829 0.6437 0.0616 0.023 Uiso 1 1 calc R . .
C100 C 0.6348(3) 0.7967(3) 0.6829(2) 0.0646(9) Uani 1 1 d . . .
H10A H 0.6099 0.8256 0.7362 0.097 Uiso 1 1 calc R A 1
H10B H 0.6839 0.7463 0.7069 0.097 Uiso 1 1 calc R A 1
H10C H 0.5545 0.7559 0.6187 0.097 Uiso 1 1 calc R A 1
C101 C 0.7223(3) 0.8942(3) 0.6623(2) 0.0619(9) Uani 0.576(6) 1 d PD B 1
H10D H 0.8061 0.9362 0.7247 0.074 Uiso 0.576(6) 1 calc PR B 1
H10E H 0.6752 0.9457 0.6353 0.074 Uiso 0.576(6) 1 calc PR B 1
C102 C 0.7461(4) 0.8224(4) 0.5745(4) 0.0431(13) Uani 0.576(6) 1 d PD B 1
H10F H 0.7759 0.7614 0.5994 0.052 Uiso 0.576(6) 1 calc PR B 1
H10G H 0.6621 0.7887 0.5105 0.052 Uiso 0.576(6) 1 calc PR B 1
C103 C 0.8505(4) 0.8982(3) 0.5513(3) 0.0363(11) Uani 0.576(6) 1 d PD B 1
H10H H 0.9382 0.9229 0.6118 0.044 Uiso 0.576(6) 1 calc PR B 1
H10I H 0.8274 0.9650 0.5359 0.044 Uiso 0.576(6) 1 calc PR B 1
C104 C 0.8547(3) 0.8318(3) 0.4575(2) 0.0603(8) Uani 0.576(6) 1 d PD B 1
H10J H 0.9211 0.8788 0.4404 0.091 Uiso 0.576(6) 1 calc PR B 1
H10K H 0.7674 0.8076 0.3981 0.091 Uiso 0.576(6) 1 calc PR B 1
H10L H 0.8784 0.7663 0.4738 0.091 Uiso 0.576(6) 1 calc PR B 1
C201 C 0.7223(3) 0.8942(3) 0.6623(2) 0.0619(9) Uani 0.424(6) 1 d PD B 2
H20A H 0.6603 0.9285 0.6202 0.074 Uiso 0.424(6) 1 calc PR B 2
H20B H 0.7764 0.9490 0.7308 0.074 Uiso 0.424(6) 1 calc PR B 2
C202 C 0.8154(6) 0.8938(5) 0.6144(5) 0.0429(17) Uani 0.424(6) 1 d PD B 2
H20C H 0.8855 0.8666 0.6569 0.051 Uiso 0.424(6) 1 calc PR B 2
H20D H 0.8586 0.9711 0.6144 0.051 Uiso 0.424(6) 1 calc PR B 2
C203 C 0.7474(5) 0.8217(4) 0.5051(4) 0.0328(14) Uani 0.424(6) 1 d PD B 2
H20E H 0.6747 0.8462 0.4624 0.039 Uiso 0.424(6) 1 calc PR B 2
H20F H 0.7089 0.7432 0.5045 0.039 Uiso 0.424(6) 1 calc PR B 2
C204 C 0.8547(3) 0.8318(3) 0.4575(2) 0.0603(8) Uani 0.424(6) 1 d PD B 2
H20G H 0.8112 0.7849 0.3861 0.091 Uiso 0.424(6) 1 calc PR B 2
H20H H 0.9261 0.8070 0.4998 0.091 Uiso 0.424(6) 1 calc PR B 2
H20I H 0.8919 0.9096 0.4578 0.091 Uiso 0.424(6) 1 calc PR B 2
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.01726(12) 0.01556(11) 0.01525(12) 0.00554(9) 0.00818(10) 0.00498(9)
Fe2 0.01524(12) 0.01668(12) 0.01544(12) 0.00577(9) 0.00591(10) 0.00647(9)
B1 0.0163(9) 0.0135(8) 0.0183(9) 0.0041(7) 0.0078(8) 0.0054(7)
B2 0.0190(9) 0.0186(9) 0.0212(10) 0.0070(8) 0.0077(8) 0.0089(7)
B3 0.0165(9) 0.0147(8) 0.0150(9) 0.0038(7) 0.0065(8) 0.0051(7)
B4 0.0136(8) 0.0137(8) 0.0157(9) 0.0037(7) 0.0064(7) 0.0048(6)
B5 0.0212(10) 0.0173(9) 0.0226(10) 0.0049(8) 0.0100(9) 0.0091(7)
C6 0.0163(8) 0.0255(9) 0.0252(10) 0.0072(8) 0.0086(8) 0.0104(7)
B7 0.0167(9) 0.0196(9) 0.0207(10) 0.0056(8) 0.0058(8) 0.0058(7)
B8 0.0145(9) 0.0148(8) 0.0174(9) 0.0031(7) 0.0057(8) 0.0031(7)
B10 0.0192(9) 0.0149(8) 0.0175(9) 0.0034(7) 0.0092(8) 0.0066(7)
C11 0.0248(9) 0.0245(9) 0.0243(9) 0.0107(8) 0.0134(8) 0.0099(7)
O11 0.0445(9) 0.0225(7) 0.0498(10) 0.0171(7) 0.0258(8) 0.0128(7)
C12 0.0245(9) 0.0177(8) 0.0205(9) 0.0066(7) 0.0111(8) 0.0052(7)
O12 0.0275(7) 0.0315(8) 0.0403(9) 0.0128(7) 0.0219(7) 0.0092(6)
C13 0.0268(10) 0.0217(9) 0.0216(9) 0.0089(7) 0.0125(8) 0.0073(7)
O13 0.0450(9) 0.0364(8) 0.0175(7) 0.0048(6) 0.0087(7) 0.0099(7)
C21 0.0222(9) 0.0294(10) 0.0262(10) 0.0115(8) 0.0097(8) 0.0108(8)
O21 0.0366(9) 0.0536(10) 0.0353(9) 0.0297(8) 0.0158(8) 0.0245(8)
C22 0.0161(8) 0.0276(9) 0.0178(9) 0.0065(7) 0.0065(7) 0.0074(7)
O22 0.0221(7) 0.0269(7) 0.0263(7) -0.0023(6) 0.0077(6) 0.0029(6)
C23 0.0190(8) 0.0222(9) 0.0234(9) 0.0095(7) 0.0088(8) 0.0099(7)
O23 0.0286(7) 0.0219(7) 0.0328(8) 0.0017(6) 0.0090(7) 0.0099(6)
C24 0.0211(9) 0.0227(9) 0.0256(10) 0.0061(7) 0.0086(8) 0.0089(7)
O24 0.0265(8) 0.0412(9) 0.0435(9) 0.0120(7) 0.0202(7) 0.0160(7)
Ag1 0.01925(7) 0.02049(7) 0.02190(7) 0.01065(5) 0.01207(6) 0.00722(5)
P1 0.0152(2) 0.01500(19) 0.0175(2) 0.00629(16) 0.00865(18) 0.00560(15)
C111 0.0181(8) 0.0167(8) 0.0182(8) 0.0064(6) 0.0081(7) 0.0072(6)
C112 0.0196(9) 0.0231(9) 0.0201(9) 0.0053(7) 0.0092(8) 0.0066(7)
C113 0.0190(9) 0.0256(9) 0.0284(10) 0.0049(8) 0.0068(8) 0.0034(7)
C114 0.0248(10) 0.0265(10) 0.0244(10) 0.0008(8) 0.0020(8) 0.0082(8)
C115 0.0351(12) 0.0334(11) 0.0219(10) -0.0013(8) 0.0107(9) 0.0121(9)
C116 0.0275(10) 0.0298(10) 0.0237(10) 0.0047(8) 0.0150(9) 0.0098(8)
C121 0.0166(8) 0.0159(7) 0.0200(8) 0.0070(6) 0.0103(7) 0.0072(6)
C122 0.0196(9) 0.0176(8) 0.0240(9) 0.0057(7) 0.0099(8) 0.0046(7)
C123 0.0277(10) 0.0154(8) 0.0312(10) 0.0083(7) 0.0155(9) 0.0084(7)
C124 0.0242(9) 0.0208(9) 0.0282(10) 0.0116(7) 0.0139(8) 0.0126(7)
C125 0.0194(9) 0.0218(9) 0.0284(10) 0.0072(8) 0.0065(8) 0.0084(7)
C126 0.0211(9) 0.0145(8) 0.0278(10) 0.0053(7) 0.0083(8) 0.0058(7)
C131 0.0134(7) 0.0147(7) 0.0177(8) 0.0047(6) 0.0066(7) 0.0038(6)
C132 0.0214(9) 0.0202(8) 0.0193(9) 0.0049(7) 0.0076(8) 0.0075(7)
C133 0.0263(10) 0.0284(10) 0.0163(9) 0.0037(7) 0.0078(8) 0.0070(8)
C134 0.0226(9) 0.0258(9) 0.0234(10) -0.0024(7) 0.0107(8) 0.0052(7)
C135 0.0216(9) 0.0200(9) 0.0305(10) 0.0032(8) 0.0114(8) 0.0087(7)
C136 0.0167(8) 0.0191(8) 0.0227(9) 0.0073(7) 0.0081(7) 0.0066(6)
C100 0.064(2) 0.080(2) 0.0431(17) 0.0215(16) 0.0136(16) 0.0257(18)
C101 0.0480(17) 0.100(3) 0.0435(16) 0.0214(17) 0.0204(14) 0.0313(17)
C102 0.033(2) 0.043(3) 0.056(3) 0.013(2) 0.020(2) 0.014(2)
C103 0.033(2) 0.039(2) 0.033(2) 0.0095(17) 0.0124(18) 0.0104(17)
C104 0.073(2) 0.068(2) 0.0573(19) 0.0122(16) 0.0387(18) 0.0370(17)
C201 0.0480(17) 0.100(3) 0.0435(16) 0.0214(17) 0.0204(14) 0.0313(17)
C202 0.037(3) 0.032(3) 0.042(4) 0.000(2) 0.012(3) -0.004(2)
C203 0.029(3) 0.033(3) 0.038(3) 0.011(2) 0.015(2) 0.011(2)
C204 0.073(2) 0.068(2) 0.0573(19) 0.0122(16) 0.0387(18) 0.0370(17)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C12 1.772(2) . ?
Fe1 C13 1.796(2) . ?
Fe1 C11 1.8054(19) . ?
Fe1 B4 1.9881(19) . ?
Fe1 B10 2.226(2) . ?
Fe1 B8 2.228(2) . ?
Fe1 Fe2 2.7485(5) . ?
Fe2 C24 1.799(2) . ?
Fe2 C22 1.811(2) . ?
Fe2 C23 1.813(2) . ?
Fe2 C21 1.814(2) . ?
Fe2 B4 2.245(2) . ?
Fe2 Ag1 2.6755(4) . ?
B1 H1 1.07(2) . ?
B1 B2 1.740(3) . ?
B1 B10 1.782(3) . ?
B1 B4 1.786(3) . ?
B1 B5 1.810(3) . ?
B1 B3 1.814(3) . ?
B1 Ag1 2.753(2) . ?
B2 C6 1.655(3) . ?
B2 B3 1.740(3) . ?
B2 B5 1.786(3) . ?
B2 B7 1.796(3) . ?
B3 H3 1.07(2) . ?
B3 B4 1.775(3) . ?
B3 B8 1.784(3) . ?
B3 B7 1.809(3) . ?
B3 Ag1 2.624(2) . ?
B4 B8 1.782(3) . ?
B4 B10 1.790(3) . ?
B4 Ag1 2.4876(19) . ?
B5 C6 1.727(3) . ?
B5 B10 1.886(3) . ?
C6 B7 1.727(3) . ?
B7 B8 1.881(3) . ?
C11 O11 1.139(2) . ?
C12 O12 1.147(2) . ?
C13 O13 1.140(2) . ?
C21 O21 1.137(2) . ?
C22 O22 1.139(2) . ?
C23 O23 1.139(2) . ?
C24 O24 1.143(2) . ?
C24 Ag1 2.699(2) . ?
Ag1 H3 2.35(2) . ?
Ag1 P1 2.3938(5) . ?
Ag1 H1 2.59(2) . ?
P1 C111 1.8178(18) . ?
P1 C131 1.8185(18) . ?
P1 C121 1.8195(18) . ?
C111 C112 1.394(2) . ?
C111 C116 1.398(3) . ?
C112 C113 1.393(3) . ?
C113 C114 1.380(3) . ?
C114 C115 1.390(3) . ?
C115 C116 1.385(3) . ?
C121 C122 1.390(2) . ?
C121 C126 1.396(2) . ?
C122 C123 1.395(3) . ?
C123 C124 1.385(3) . ?
C124 C125 1.388(3) . ?
C125 C126 1.387(3) . ?
C131 C132 1.392(2) . ?
C131 C136 1.394(2) . ?
C132 C133 1.391(3) . ?
C133 C134 1.385(3) . ?
C134 C135 1.385(3) . ?
C135 C136 1.391(3) . ?
C100 C101 1.535(5) . ?
C101 C102 1.618(6) . ?
C102 C103 1.520(6) . ?
C103 C104 1.525(5) . ?
C202 C203 1.501(8) . ?
|
1101162.cif | #------------------------------------------------------------------------------
#$Date: 2018-09-01 01:47:22 +0300 (Sat, 01 Sep 2018) $
#$Revision: 210270 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/11/1101162.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101162
loop_
_publ_author_name
'Franken, Andreas'
'McGrath, Thomas D.'
'Stone, F. Gordon A.'
_publ_section_title
;
Ten-Vertex Iron--Monocarborane Complexes: Synthesis and Reactivity of
the Anion [4,9-{Fe(CO)~4~}-9,9,9-(CO)~3~-arachno-9,6-FeCB~8~H~11~]^-^
;
_journal_coden_ASTM INOCAJ
_journal_issue 6
_journal_name_full 'Inorganic Chemistry'
_journal_page_first 2669
_journal_page_last 2677
_journal_paper_doi 10.1021/ic051946i
_journal_volume 45
_journal_year 2006
_chemical_formula_sum 'C15 H40 B8 Fe O2 P2'
_chemical_formula_weight 456.74
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 114.448(5)
_cell_angle_beta 90.694(4)
_cell_angle_gamma 90.124(4)
_cell_formula_units_Z 4
_cell_length_a 12.6993(14)
_cell_length_b 13.4499(16)
_cell_length_c 15.9396(18)
_cell_measurement_temperature 110(2)
_cell_volume 2478.2(5)
_diffrn_ambient_temperature 110(2)
_exptl_crystal_density_diffrn 1.224
_cod_duplicate_entry 4300718
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
;
_cod_database_code 1101162
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.9303(7) 0.3036(7) 0.0363(6) 0.0230(18) Uani 1 1 d . . .
H1 H 0.9385 0.3437 -0.0124 0.028 Uiso 1 1 calc R . .
B2 B 1.0464(7) 0.2594(7) 0.0712(6) 0.0234(18) Uani 1 1 d . . .
H2 H 1.1258 0.2788 0.0518 0.028 Uiso 1 1 calc R . .
B3 B 0.9710(6) 0.3591(7) 0.1568(6) 0.0201(17) Uani 1 1 d . . .
H3 H 1.0096 0.4405 0.1964 0.024 Uiso 1 1 calc R . .
B4 B 0.8342(6) 0.3528(7) 0.1271(6) 0.0170(16) Uani 1 1 d . . .
B5 B 0.9520(7) 0.1620(7) -0.0006(6) 0.0237(18) Uani 1 1 d . . .
H5 H 0.9506 0.0837 -0.0643 0.028 Uiso 1 1 calc R . .
C6 C 1.0036(6) 0.1450(6) 0.0802(6) 0.0227(16) Uani 1 1 d . . .
H6 H 1.048(7) 0.104(7) 0.065(6) 0.027 Uiso 1 1 d . . .
B7 B 1.0111(6) 0.2417(7) 0.1737(6) 0.0199(16) Uani 1 1 d . . .
H7 H 1.0487 0.2167 0.2258 0.024 Uiso 1 1 calc R . .
B8 B 0.8786(6) 0.3165(7) 0.2173(6) 0.0201(17) Uani 1 1 d D . .
H8 H 0.8766 0.3684 0.2933 0.024 Uiso 1 1 calc R . .
H89 H 0.848(4) 0.224(2) 0.189(5) 0.024 Uiso 1 1 d D . .
B10 B 0.8131(7) 0.2267(7) 0.0266(6) 0.0234(18) Uani 1 1 d D . .
H10 H 0.7657 0.2131 -0.0370 0.028 Uiso 1 1 calc R . .
H91 H 0.793(6) 0.161(3) 0.057(4) 0.028 Uiso 1 1 d D . .
Fe1 Fe 0.73446(8) 0.23150(8) 0.14954(7) 0.0189(3) Uani 1 1 d D A .
P1 P 0.69953(15) 0.07788(16) 0.16399(14) 0.0219(4) Uani 1 1 d . . .
C111 C 0.5594(6) 0.0422(7) 0.1578(6) 0.0317(19) Uani 0.292(15) 1 d P A 1
H11A H 0.5347 0.0236 0.0939 0.038 Uiso 0.292(15) 1 calc PR A 1
H11B H 0.5538 -0.0253 0.1681 0.038 Uiso 0.292(15) 1 calc PR A 1
C121 C 0.484(2) 0.123(2) 0.221(2) 0.0362(17) Uani 0.292(15) 1 d P A 1
H12A H 0.4132 0.0906 0.2099 0.054 Uiso 0.292(15) 1 calc PR A 1
H12B H 0.4843 0.1887 0.2093 0.054 Uiso 0.292(15) 1 calc PR A 1
H12C H 0.5056 0.1414 0.2850 0.054 Uiso 0.292(15) 1 calc PR A 1
C112 C 0.5594(6) 0.0422(7) 0.1578(6) 0.0317(19) Uani 0.708(15) 1 d P A 2
H11C H 0.5215 0.1049 0.2037 0.038 Uiso 0.708(15) 1 calc PR A 2
H11D H 0.5317 0.0303 0.0960 0.038 Uiso 0.708(15) 1 calc PR A 2
C122 C 0.5345(10) -0.0612(10) 0.1751(9) 0.0362(17) Uani 0.708(15) 1 d P A 2
H12D H 0.4583 -0.0743 0.1704 0.054 Uiso 0.708(15) 1 calc PR A 2
H12E H 0.5596 -0.0497 0.2368 0.054 Uiso 0.708(15) 1 calc PR A 2
H12F H 0.5700 -0.1245 0.1289 0.054 Uiso 0.708(15) 1 calc PR A 2
C13 C 0.7419(7) 0.0716(7) 0.2727(6) 0.0290(18) Uani 1 1 d . A .
H13A H 0.6936 0.1170 0.3220 0.035 Uiso 1 1 calc R . .
H13B H 0.7342 -0.0047 0.2657 0.035 Uiso 1 1 calc R . .
C14 C 0.8557(8) 0.1099(8) 0.3044(6) 0.0404(18) Uani 1 1 d . . .
H14A H 0.8705 0.1043 0.3628 0.061 Uiso 1 1 calc R A .
H14B H 0.8643 0.1859 0.3130 0.061 Uiso 1 1 calc R . .
H14C H 0.9048 0.0637 0.2575 0.061 Uiso 1 1 calc R . .
C15 C 0.7627(6) -0.0405(6) 0.0758(6) 0.0266(17) Uani 1 1 d . A .
H15A H 0.8386 -0.0243 0.0749 0.032 Uiso 1 1 calc R . .
H15B H 0.7562 -0.1033 0.0926 0.032 Uiso 1 1 calc R . .
C16 C 0.7160(7) -0.0726(7) -0.0206(6) 0.035(2) Uani 1 1 d . . .
H16A H 0.7531 -0.1365 -0.0645 0.052 Uiso 1 1 calc R A .
H16B H 0.7238 -0.0116 -0.0386 0.052 Uiso 1 1 calc R . .
H16C H 0.6411 -0.0905 -0.0208 0.052 Uiso 1 1 calc R . .
P2 P 0.77200(16) 0.48900(16) 0.15022(14) 0.0215(4) Uani 1 1 d . . .
C21 C 0.8506(7) 0.5680(7) 0.1039(6) 0.0315(19) Uani 1 1 d . . .
H21A H 0.9221 0.5790 0.1321 0.038 Uiso 1 1 calc R . .
H21B H 0.8579 0.5251 0.0367 0.038 Uiso 1 1 calc R . .
C22 C 0.8036(10) 0.6825(7) 0.1210(7) 0.050(3) Uani 1 1 d . . .
H22A H 0.8493 0.7193 0.0934 0.075 Uiso 1 1 calc R . .
H22B H 0.7989 0.7270 0.1875 0.075 Uiso 1 1 calc R . .
H22C H 0.7331 0.6727 0.0929 0.075 Uiso 1 1 calc R . .
C23 C 0.6401(7) 0.4819(7) 0.1018(6) 0.0302(18) Uani 1 1 d . . .
H23A H 0.5943 0.4391 0.1247 0.036 Uiso 1 1 calc R . .
H23B H 0.6115 0.5567 0.1244 0.036 Uiso 1 1 calc R . .
C24 C 0.6354(8) 0.4307(8) -0.0027(6) 0.043(2) Uani 1 1 d . . .
H24A H 0.5623 0.4296 -0.0236 0.064 Uiso 1 1 calc R . .
H24B H 0.6619 0.3558 -0.0259 0.064 Uiso 1 1 calc R . .
H24C H 0.6789 0.4736 -0.0262 0.064 Uiso 1 1 calc R . .
C25 C 0.7565(6) 0.5735(6) 0.2713(5) 0.0224(15) Uani 1 1 d . . .
H25A H 0.7129 0.6370 0.2774 0.027 Uiso 1 1 calc R . .
H25B H 0.7164 0.5310 0.2985 0.027 Uiso 1 1 calc R . .
C26 C 0.8572(7) 0.6164(7) 0.3288(6) 0.0310(18) Uani 1 1 d . . .
H26A H 0.8388 0.6611 0.3930 0.046 Uiso 1 1 calc R . .
H26B H 0.8969 0.6610 0.3044 0.046 Uiso 1 1 calc R . .
H26C H 0.9003 0.5547 0.3258 0.046 Uiso 1 1 calc R . .
C41 C 0.6199(6) 0.2195(7) 0.0817(5) 0.0274(17) Uani 1 1 d . . .
O41 O 0.5453(4) 0.2113(5) 0.0379(4) 0.0368(15) Uani 1 1 d . A .
C42 C 0.6756(6) 0.3110(6) 0.2554(6) 0.0239(16) Uani 1 1 d . . .
O42 O 0.6375(4) 0.3619(5) 0.3255(4) 0.0315(13) Uani 1 1 d . A .
B1A B 0.4373(6) 0.6860(7) 0.4604(6) 0.0202(17) Uani 1 1 d . . .
H1A H 0.4496 0.6435 0.5071 0.024 Uiso 1 1 calc R . .
B2A B 0.5505(7) 0.7374(7) 0.4269(6) 0.0220(17) Uani 1 1 d . . .
H2A H 0.6319 0.7209 0.4454 0.026 Uiso 1 1 calc R . .
B3A B 0.4760(6) 0.6360(7) 0.3398(6) 0.0206(17) Uani 1 1 d . . .
H3A H 0.5169 0.5574 0.2986 0.025 Uiso 1 1 calc R . .
B4A B 0.3386(7) 0.6368(8) 0.3707(6) 0.0268(19) Uani 1 1 d . . .
B5A B 0.4550(7) 0.8295(7) 0.5013(6) 0.0248(19) Uani 1 1 d . . .
H5A H 0.4532 0.9064 0.5662 0.030 Uiso 1 1 calc R . .
C6A C 0.5021(6) 0.8510(6) 0.4217(5) 0.0218(15) Uani 1 1 d . . .
H6A H 0.541(7) 0.912(7) 0.430(6) 0.026 Uiso 1 1 d . . .
B7A B 0.5083(7) 0.7571(7) 0.3268(6) 0.0218(17) Uani 1 1 d . . .
H7A H 0.5412 0.7862 0.2760 0.026 Uiso 1 1 calc R . .
B8A B 0.3768(6) 0.6773(7) 0.2820(6) 0.0212(17) Uani 1 1 d D . .
H8A H 0.3748 0.6257 0.2059 0.025 Uiso 1 1 calc R . .
H89A H 0.338(4) 0.765(3) 0.299(5) 0.025 Uiso 1 1 d D . .
B10A B 0.3194(7) 0.7569(7) 0.4722(6) 0.0235(18) Uani 1 1 d D . .
H10A H 0.2786 0.7653 0.5367 0.028 Uiso 1 1 calc R . .
H91A H 0.283(6) 0.824(3) 0.449(4) 0.028 Uiso 1 1 d D . .
Fe1A Fe 0.23283(8) 0.75434(9) 0.35296(7) 0.0197(3) Uani 1 1 d D B .
P1A P 0.19496(15) 0.91144(16) 0.34650(14) 0.0230(4) Uani 1 1 d . . .
C11A C 0.0564(7) 0.9510(7) 0.3584(6) 0.0336(19) Uani 1 1 d . B .
H01A H 0.0311 0.9556 0.4184 0.040 Uiso 1 1 calc R . .
H01B H 0.0504 1.0246 0.3588 0.040 Uiso 1 1 calc R . .
C12A C -0.0148(7) 0.8715(7) 0.2813(7) 0.0362(17) Uani 1 1 d . . .
H02A H -0.0876 0.8974 0.2914 0.054 Uiso 1 1 calc R B .
H02B H -0.0111 0.7989 0.2816 0.054 Uiso 1 1 calc R . .
H02C H 0.0088 0.8675 0.2217 0.054 Uiso 1 1 calc R . .
C131 C 0.2337(7) 0.9141(7) 0.2393(6) 0.035(2) Uani 0.242(15) 1 d P B 1
H13C H 0.1875 0.8619 0.1903 0.041 Uiso 0.242(15) 1 calc PR B 1
H13D H 0.2175 0.9877 0.2430 0.041 Uiso 0.242(15) 1 calc PR B 1
C141 C 0.353(3) 0.887(3) 0.205(3) 0.0404(18) Uani 0.242(15) 1 d P B 1
H14D H 0.3600 0.8915 0.1450 0.061 Uiso 0.242(15) 1 calc PR B 1
H14E H 0.3712 0.8138 0.1981 0.061 Uiso 0.242(15) 1 calc PR B 1
H14F H 0.4009 0.9407 0.2498 0.061 Uiso 0.242(15) 1 calc PR B 1
C132 C 0.2337(7) 0.9141(7) 0.2393(6) 0.035(2) Uani 0.758(15) 1 d P B 2
H13E H 0.3100 0.8983 0.2312 0.041 Uiso 0.758(15) 1 calc PR B 2
H13F H 0.1959 0.8546 0.1884 0.041 Uiso 0.758(15) 1 calc PR B 2
C142 C 0.2131(11) 1.0218(10) 0.2303(8) 0.0404(18) Uani 0.758(15) 1 d P B 2
H14G H 0.2360 1.0151 0.1697 0.061 Uiso 0.758(15) 1 calc PR B 2
H14H H 0.2524 1.0811 0.2787 0.061 Uiso 0.758(15) 1 calc PR B 2
H14I H 0.1376 1.0378 0.2368 0.061 Uiso 0.758(15) 1 calc PR B 2
C15A C 0.2613(6) 1.0264(6) 0.4366(5) 0.0264(17) Uani 1 1 d . B .
H15C H 0.3372 1.0094 0.4361 0.032 Uiso 1 1 calc R . .
H15D H 0.2548 1.0907 0.4217 0.032 Uiso 1 1 calc R . .
C16A C 0.2205(7) 1.0571(7) 0.5336(6) 0.0308(18) Uani 1 1 d . . .
H16D H 0.2608 1.1197 0.5773 0.046 Uiso 1 1 calc R B .
H16E H 0.2285 0.9950 0.5501 0.046 Uiso 1 1 calc R . .
H16F H 0.1459 1.0765 0.5357 0.046 Uiso 1 1 calc R . .
P2A P 0.28219(16) 0.49368(16) 0.34343(14) 0.0224(4) Uani 1 1 d . . .
C21A C 0.3678(7) 0.4186(7) 0.3862(6) 0.0328(19) Uani 1 1 d . . .
H21C H 0.4396 0.4191 0.3628 0.039 Uiso 1 1 calc R . .
H21D H 0.3714 0.4562 0.4543 0.039 Uiso 1 1 calc R . .
C22A C 0.3325(10) 0.2984(8) 0.3582(8) 0.058(3) Uani 1 1 d . . .
H22D H 0.3824 0.2625 0.3839 0.088 Uiso 1 1 calc R . .
H22E H 0.3308 0.2598 0.2909 0.088 Uiso 1 1 calc R . .
H22F H 0.2621 0.2970 0.3822 0.088 Uiso 1 1 calc R . .
C23A C 0.1537(7) 0.4946(7) 0.3913(6) 0.0311(19) Uani 1 1 d . . .
H23C H 0.1063 0.5407 0.3729 0.037 Uiso 1 1 calc R . .
H23D H 0.1246 0.4193 0.3642 0.037 Uiso 1 1 calc R . .
C24A C 0.1530(9) 0.5369(9) 0.4972(6) 0.048(3) Uani 1 1 d . . .
H24D H 0.0809 0.5346 0.5176 0.072 Uiso 1 1 calc R . .
H24E H 0.1795 0.6123 0.5250 0.072 Uiso 1 1 calc R . .
H24F H 0.1982 0.4908 0.5162 0.072 Uiso 1 1 calc R . .
C25A C 0.2617(6) 0.4122(6) 0.2218(6) 0.0265(17) Uani 1 1 d . . .
H25C H 0.2233 0.3448 0.2143 0.032 Uiso 1 1 calc R . .
H25D H 0.2155 0.4533 0.1971 0.032 Uiso 1 1 calc R . .
C26A C 0.3605(7) 0.3791(7) 0.1629(6) 0.0337(19) Uani 1 1 d . . .
H26D H 0.3402 0.3356 0.0985 0.051 Uiso 1 1 calc R . .
H26E H 0.4060 0.3357 0.1848 0.051 Uiso 1 1 calc R . .
H26F H 0.3985 0.4448 0.1679 0.051 Uiso 1 1 calc R . .
C41A C 0.1200(6) 0.7594(6) 0.4189(6) 0.0263(17) Uani 1 1 d . . .
O41A O 0.0477(4) 0.7646(5) 0.4624(4) 0.0362(14) Uani 1 1 d . B .
C42A C 0.1733(6) 0.6761(6) 0.2450(6) 0.0241(16) Uani 1 1 d . . .
O42A O 0.1344(5) 0.6246(5) 0.1744(4) 0.0329(13) Uani 1 1 d . B .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
B1 0.019(4) 0.028(4) 0.027(4) 0.017(4) 0.007(3) 0.009(3)
B2 0.018(4) 0.028(4) 0.028(4) 0.015(4) 0.002(3) 0.000(3)
B3 0.015(4) 0.022(4) 0.026(4) 0.011(3) 0.000(3) 0.001(3)
B4 0.013(4) 0.022(4) 0.025(4) 0.018(3) 0.003(3) 0.004(3)
B5 0.020(4) 0.026(4) 0.028(4) 0.014(4) 0.003(3) 0.000(3)
C6 0.015(4) 0.022(4) 0.035(4) 0.016(3) 0.005(3) 0.004(3)
B7 0.016(4) 0.021(4) 0.027(4) 0.014(3) 0.000(3) 0.002(3)
B8 0.016(4) 0.024(4) 0.021(4) 0.010(3) 0.000(3) 0.002(3)
B10 0.014(4) 0.030(5) 0.029(5) 0.015(4) 0.004(3) 0.002(3)
Fe1 0.0134(5) 0.0192(5) 0.0254(6) 0.0106(4) 0.0019(4) -0.0010(4)
P1 0.0170(9) 0.0214(9) 0.0268(10) 0.0094(8) 0.0026(7) -0.0036(7)
C111 0.019(4) 0.033(4) 0.045(5) 0.018(4) 0.007(3) -0.005(3)
C121 0.040(4) 0.028(3) 0.048(4) 0.023(3) -0.002(3) -0.008(3)
C112 0.019(4) 0.033(4) 0.045(5) 0.018(4) 0.007(3) -0.005(3)
C122 0.040(4) 0.028(3) 0.048(4) 0.023(3) -0.002(3) -0.008(3)
C13 0.037(5) 0.023(4) 0.031(4) 0.015(3) 0.004(3) -0.002(3)
C14 0.064(5) 0.033(4) 0.032(4) 0.021(3) -0.003(3) -0.001(3)
C15 0.024(4) 0.022(4) 0.034(4) 0.012(3) 0.002(3) -0.002(3)
C16 0.031(5) 0.032(5) 0.031(5) 0.003(4) 0.000(4) 0.000(4)
P2 0.0226(10) 0.0199(9) 0.0269(10) 0.0146(8) 0.0020(8) 0.0070(7)
C21 0.044(5) 0.024(4) 0.035(5) 0.021(4) 0.011(4) 0.006(4)
C22 0.090(8) 0.021(4) 0.048(6) 0.023(4) 0.016(6) 0.008(5)
C23 0.033(5) 0.024(4) 0.034(5) 0.012(4) -0.003(3) 0.008(3)
C24 0.057(6) 0.034(5) 0.038(5) 0.016(4) -0.007(4) 0.019(4)
C25 0.023(4) 0.020(4) 0.030(4) 0.016(3) -0.001(3) -0.002(3)
C26 0.033(5) 0.027(4) 0.035(5) 0.014(4) -0.001(4) 0.001(3)
C41 0.024(4) 0.028(4) 0.027(4) 0.007(3) 0.000(3) 0.000(3)
O41 0.017(3) 0.051(4) 0.038(3) 0.014(3) -0.007(2) -0.006(3)
C42 0.020(4) 0.020(4) 0.034(4) 0.012(3) 0.006(3) -0.007(3)
O42 0.027(3) 0.035(3) 0.033(3) 0.015(3) 0.007(2) 0.003(3)
B1A 0.017(4) 0.020(4) 0.025(4) 0.011(3) -0.004(3) -0.003(3)
B2A 0.018(4) 0.019(4) 0.031(5) 0.012(4) -0.003(3) -0.003(3)
B3A 0.017(4) 0.019(4) 0.027(4) 0.011(3) 0.003(3) 0.000(3)
B4A 0.018(4) 0.037(5) 0.019(4) 0.005(4) 0.002(3) -0.005(4)
B5A 0.014(4) 0.027(4) 0.027(4) 0.004(4) -0.001(3) -0.005(3)
C6A 0.014(4) 0.021(4) 0.033(4) 0.014(3) 0.002(3) -0.002(3)
B7A 0.021(4) 0.022(4) 0.030(5) 0.018(4) 0.002(3) -0.002(3)
B8A 0.014(4) 0.020(4) 0.029(4) 0.010(4) 0.003(3) -0.003(3)
B10A 0.023(4) 0.023(4) 0.026(4) 0.012(4) -0.001(3) -0.005(3)
Fe1A 0.0154(5) 0.0193(5) 0.0262(6) 0.0113(4) -0.0008(4) 0.0001(4)
P1A 0.0180(10) 0.0222(10) 0.0294(10) 0.0114(8) -0.0004(8) -0.0001(7)
C11A 0.029(5) 0.027(4) 0.040(5) 0.009(4) -0.004(4) 0.003(3)
C12A 0.040(4) 0.028(3) 0.048(4) 0.023(3) -0.002(3) -0.008(3)
C131 0.039(5) 0.036(5) 0.034(5) 0.020(4) 0.002(4) 0.003(4)
C141 0.064(5) 0.033(4) 0.032(4) 0.021(3) -0.003(3) -0.001(3)
C132 0.039(5) 0.036(5) 0.034(5) 0.020(4) 0.002(4) 0.003(4)
C142 0.064(5) 0.033(4) 0.032(4) 0.021(3) -0.003(3) -0.001(3)
C15A 0.024(4) 0.021(4) 0.033(4) 0.010(3) -0.002(3) -0.003(3)
C16A 0.031(5) 0.025(4) 0.034(4) 0.010(4) 0.002(3) -0.007(3)
P2A 0.0250(10) 0.0184(9) 0.0287(10) 0.0147(8) -0.0032(8) -0.0034(7)
C21A 0.041(5) 0.030(4) 0.038(5) 0.025(4) -0.011(4) -0.013(4)
C22A 0.090(9) 0.034(5) 0.062(7) 0.032(5) -0.039(6) -0.027(6)
C23A 0.034(5) 0.025(4) 0.034(4) 0.012(4) -0.005(4) -0.015(3)
C24A 0.056(6) 0.050(6) 0.038(5) 0.018(5) 0.012(5) -0.027(5)
C25A 0.033(4) 0.016(3) 0.034(4) 0.014(3) -0.004(3) -0.005(3)
C26A 0.028(4) 0.026(4) 0.041(5) 0.008(4) 0.002(4) -0.001(3)
C41A 0.020(4) 0.026(4) 0.038(5) 0.019(4) -0.004(3) -0.003(3)
O41A 0.017(3) 0.054(4) 0.037(3) 0.019(3) 0.003(2) -0.002(3)
C42A 0.024(4) 0.021(4) 0.030(4) 0.013(3) 0.001(3) 0.003(3)
O42A 0.035(3) 0.028(3) 0.036(3) 0.014(3) -0.010(3) 0.001(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 B2 1.758(12) . ?
B1 B5 1.768(13) . ?
B1 B10 1.779(12) . ?
B1 B4 1.810(11) . ?
B1 B3 1.817(12) . ?
B2 C6 1.693(12) . ?
B2 B3 1.760(12) . ?
B2 B5 1.784(13) . ?
B2 B7 1.806(12) . ?
B3 B8 1.765(12) . ?
B3 B7 1.782(11) . ?
B3 B4 1.788(11) . ?
B4 B8 1.785(11) . ?
B4 B10 1.804(12) . ?
B4 P2 1.890(8) . ?
B4 Fe1 2.209(8) . ?
B5 C6 1.537(12) . ?
B5 B10 1.941(12) . ?
C6 B7 1.521(12) . ?
B7 B8 1.945(11) . ?
B8 H89 1.19(2) . ?
B8 Fe1 2.178(8) . ?
B10 H91 1.20(2) . ?
B10 Fe1 2.188(9) . ?
Fe1 H91 1.57(4) . ?
Fe1 H89 1.59(4) . ?
Fe1 C42 1.758(8) . ?
Fe1 C41 1.769(8) . ?
Fe1 P1 2.216(2) . ?
P1 C15 1.826(8) . ?
P1 C111 1.833(8) . ?
P1 C13 1.844(8) . ?
C111 C121 1.49(3) . ?
C13 C14 1.540(13) . ?
C15 C16 1.526(11) . ?
P2 C25 1.803(8) . ?
P2 C23 1.821(8) . ?
P2 C21 1.826(8) . ?
C21 C22 1.569(11) . ?
C23 C24 1.517(12) . ?
C25 C26 1.530(11) . ?
C41 O41 1.148(9) . ?
C42 O42 1.154(9) . ?
B1A B10A 1.747(12) . ?
B1A B2A 1.775(12) . ?
B1A B5A 1.776(12) . ?
B1A B4A 1.795(12) . ?
B1A B3A 1.829(12) . ?
B2A C6A 1.681(11) . ?
B2A B3A 1.754(12) . ?
B2A B7A 1.798(12) . ?
B2A B5A 1.799(12) . ?
B3A B7A 1.772(11) . ?
B3A B8A 1.773(12) . ?
B3A B4A 1.818(12) . ?
B4A B10A 1.771(12) . ?
B4A B8A 1.785(13) . ?
B4A P2A 1.923(10) . ?
B4A Fe1A 2.181(10) . ?
B5A C6A 1.541(12) . ?
B5A B10A 1.932(12) . ?
C6A B7A 1.520(12) . ?
B7A B8A 1.944(12) . ?
B8A H89A 1.20(2) . ?
B8A Fe1A 2.187(8) . ?
B10A H91A 1.20(2) . ?
B10A Fe1A 2.173(9) . ?
Fe1A H91A 1.55(4) . ?
Fe1A H89A 1.63(4) . ?
Fe1A C42A 1.763(8) . ?
Fe1A C41A 1.772(8) . ?
Fe1A P1A 2.211(2) . ?
P1A C131 1.799(9) . ?
P1A C15A 1.814(8) . ?
P1A C11A 1.829(9) . ?
C11A C12A 1.534(12) . ?
C131 C141 1.61(4) . ?
C15A C16A 1.523(11) . ?
P2A C21A 1.795(8) . ?
P2A C25A 1.804(8) . ?
P2A C23A 1.808(9) . ?
C21A C22A 1.552(12) . ?
C23A C24A 1.541(12) . ?
C25A C26A 1.529(11) . ?
C41A O41A 1.143(10) . ?
C42A O42A 1.153(9) . ?
|
1101163.cif | #------------------------------------------------------------------------------
#$Date: 2016-01-19 03:28:37 +0200 (Tue, 19 Jan 2016) $
#$Revision: 174547 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/11/1101163.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101163
loop_
_publ_author_name
'Kabbour, Houria'
'Cario, Laurent'
_publ_section_title
;
Ae~2~Sb~2~X~4~F~2~ (Ae = Sr, Ba): New Members of the Homologous Series
Ae~2~M~1+n~X~3+n~F~2~ Designed from Rock Salt and Fluorite 2D Building Blocks
;
_journal_name_full 'Inorganic Chemistry'
_journal_page_first 2713
_journal_page_last 2717
_journal_paper_doi 10.1021/ic051969x
_journal_volume 45
_journal_year 2006
_chemical_formula_sum 'Ba F Sb Se2'
_chemical_formula_weight 436.01
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 85.34(3)
_cell_angle_beta 85.18(3)
_cell_angle_gamma 89.82(3)
_cell_formula_units_Z 4
_cell_length_a 6.1944(12)
_cell_length_b 6.3315(13)
_cell_length_c 13.804(3)
_cell_measurement_temperature 293(2)
_cell_volume 537.67(19)
_diffrn_ambient_temperature 293(2)
_exptl_crystal_density_diffrn 5.386
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
;
_cod_database_code 1101163
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.27218(8) 0.52386(8) 0.39106(4) 0.00991(12) Uani 1 1 d . . .
Ba2 Ba -0.22777(8) 1.01588(8) 0.39220(4) 0.00936(11) Uani 1 1 d . . .
Sb3 Sb -0.22682(11) 0.62236(11) 0.12312(5) 0.01523(14) Uani 1 1 d . . .
Sb4 Sb 0.26764(10) 0.03150(10) 0.12398(5) 0.01434(14) Uani 1 1 d . . .
Se5 Se -0.21174(15) 0.52937(14) 0.30089(7) 0.01351(19) Uani 1 1 d . . .
Se6 Se 0.28937(15) 0.04302(14) 0.30269(7) 0.01256(19) Uani 1 1 d . . .
Se7 Se -0.16018(16) 1.03005(16) 0.12688(8) 0.0175(2) Uani 1 1 d . . .
Se8 Se 0.34777(17) 0.62761(16) 0.11530(9) 0.0208(2) Uani 1 1 d . . .
F1 F -0.0004(9) 0.7468(8) 0.5017(4) 0.0117(10) Uiso 1 1 d . . .
F2 F 0.5006(9) 0.7500(8) 0.5016(4) 0.0121(10) Uiso 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ba1 0.0071(2) 0.0086(2) 0.0145(3) -0.00188(18) -0.00236(19) 0.00023(16)
Ba2 0.0070(2) 0.0083(2) 0.0132(3) -0.00155(18) -0.00211(19) 0.00025(16)
Sb3 0.0126(3) 0.0184(3) 0.0154(3) -0.0057(2) -0.0013(2) 0.0016(2)
Sb4 0.0131(3) 0.0163(3) 0.0134(3) 0.0002(2) -0.0008(2) -0.0014(2)
Se5 0.0116(4) 0.0127(4) 0.0164(5) 0.0002(3) -0.0040(4) 0.0000(3)
Se6 0.0108(4) 0.0138(4) 0.0139(5) -0.0041(3) -0.0030(3) 0.0008(3)
Se7 0.0121(5) 0.0183(5) 0.0220(6) 0.0005(4) -0.0034(4) 0.0006(3)
Se8 0.0146(5) 0.0188(5) 0.0313(6) -0.0100(4) -0.0072(4) 0.0017(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba1 F1 2.660(6) . ?
Ba1 F2 2.665(5) 2_666 ?
Ba1 F2 2.666(5) . ?
Ba1 F1 2.674(5) 2_566 ?
Ba1 Se5 3.3309(14) 1_655 ?
Ba1 Se5 3.3400(13) . ?
Ba1 Se6 3.3687(13) . ?
Ba1 Se6 3.4106(14) 1_565 ?
Ba1 Se8 3.7994(16) . ?
Ba1 Ba1 4.2868(16) 2_666 ?
Ba1 Ba1 4.3198(18) 2_566 ?
Ba1 Ba2 4.3351(14) 2_576 ?
Ba2 F1 2.663(5) . ?
Ba2 F1 2.668(5) 2_576 ?
Ba2 F2 2.669(6) 1_455 ?
Ba2 F2 2.669(6) 2_576 ?
Ba2 Se6 3.3296(13) 1_465 ?
Ba2 Se6 3.3348(14) 1_565 ?
Ba2 Se5 3.3887(14) 1_565 ?
Ba2 Se5 3.4198(14) . ?
Ba2 Se7 3.6448(15) . ?
Ba2 Ba2 4.2628(16) 2_576 ?
Ba2 Ba2 4.3002(18) 2_476 ?
Ba2 Ba1 4.3351(14) 2_576 ?
Sb3 Se5 2.4860(13) . ?
Sb3 Se7 2.6208(13) . ?
Sb3 Se8 2.6464(14) 1_455 ?
Sb4 Se6 2.4888(13) . ?
Sb4 Se8 2.6138(13) 1_545 ?
Sb4 Se7 2.6470(13) 1_545 ?
Se5 Ba1 3.3309(14) 1_455 ?
Se5 Ba2 3.3887(14) 1_545 ?
Se6 Ba2 3.3296(13) 1_645 ?
Se6 Ba2 3.3348(14) 1_545 ?
Se6 Ba1 3.4106(14) 1_545 ?
Se7 Sb4 2.6470(13) 1_565 ?
Se8 Sb4 2.6138(13) 1_565 ?
Se8 Sb3 2.6464(14) 1_655 ?
F1 Ba2 2.668(5) 2_576 ?
F1 Ba1 2.674(5) 2_566 ?
F2 Ba1 2.665(5) 2_666 ?
F2 Ba2 2.669(6) 1_655 ?
F2 Ba2 2.669(6) 2_576 ?
|
1101164.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/11/1101164.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101164
loop_
_publ_author_name
'Kabbour, Houria'
'Cario, Laurent'
_publ_section_title
;
Ae~2~Sb~2~X~4~F~2~ (Ae = Sr, Ba): New Members of the Homologous Series
Ae~2~M~1+n~X~3+n~F~2~ Designed from Rock Salt and Fluorite 2D Building Blocks
;
_journal_name_full 'Inorganic Chemistry'
_journal_page_first 2713
_journal_page_last 2717
_journal_paper_doi 10.1021/ic051969x
_journal_volume 45
_journal_year 2006
_space_group_IT_number 129
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall '-P 4a 2a'
_symmetry_space_group_name_H-M 'P 4/n m m :2'
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_formula_units_Z ?
_cell_length_a 4.19264(10)
_cell_length_b 4.19264(10)
_cell_length_c 14.2145(4)
_cell_volume 249.866(11)
_pd_proc_ls_prof_R_factor 2.7761
_pd_proc_ls_prof_wR_factor 3.8695
_refine_ls_R_I_factor 4.7920
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
;
_cod_original_sg_symbol_H-M 'P 4/n m m'
_cod_database_code 1101164
#BEGIN Tags that were not found in dictionaries:
_pd_proc_ls_prof_cr_factor 13.7637
_pd_proc_ls_prof_cwr_factor 11.8787
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y+1/2,x,z
-x+1/2,-y+1/2,z
y,-x+1/2,z
-x+1/2,y,z
y,x,z
x,-y+1/2,z
-y+1/2,-x+1/2,z
-x,-y,-z
y+1/2,-x,-z
x+1/2,y+1/2,-z
-y,x+1/2,-z
x+1/2,-y,-z
-y,-x,-z
-x,y+1/2,-z
y+1/2,x+1/2,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
Sr 0.25000 0.25000 0.59682(13) 0.0134(8) 1.00000 Uiso Sr
Sb 0.25000 0.25000 0.13613(11) 0.0194(6) 1.00000 Uiso Sb
Se1 0.25000 0.25000 0.31333(13) 0.0083(8) 1.00000 Uiso Se
Se2 0.25000 0.25000 0.88140(18) 0.0448(12) 1.00000 Uiso Se
F 0.75000 0.25000 0.50000 0.039(4) 1.00000 Uiso F
|
1101165.cif | #------------------------------------------------------------------------------
#$Date: 2018-09-14 20:40:49 +0300 (Fri, 14 Sep 2018) $
#$Revision: 210952 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/11/1101165.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101165
loop_
_publ_author_name
'Bassil, Bassem S.'
'Dickman, Michael H.'
'Kortz, Ulrich'
_publ_section_title
;
Synthesis and Structure of Asymmetric Zirconium-Substituted
Silicotungstates, [Zr~6~O~2~(OH)~4~(H~2~O)~3~(\b-SiW~10~O~37~)~3~]^14-^
and [Zr~4~O~2~(OH)~2~(H~2~O)~4~(\b-SiW~10~O~37~)~2~]^10-^
;
_journal_coden_ASTM INOCAJ
_journal_issue 6
_journal_name_full 'Inorganic Chemistry'
_journal_page_first 2394
_journal_page_last 2396
_journal_paper_doi 10.1021/ic052131c
_journal_volume 45
_journal_year 2006
_chemical_formula_sum 'H67 K14 O148.5 Si3 W30 Zr6'
_chemical_formula_weight 9138.2
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 98.802(3)
_cell_angle_beta 94.962(4)
_cell_angle_gamma 96.489(3)
_cell_formula_units_Z 2
_cell_length_a 12.7321(9)
_cell_length_b 20.865(2)
_cell_length_c 29.018(3)
_cell_measurement_temperature 173(2)
_cell_volume 7527.0(12)
_diffrn_ambient_temperature 173(2)
_exptl_crystal_density_diffrn 3.933
_refine_diff_density_rms 0.880
_cod_duplicate_entry 4300751
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
;
_cod_database_code 1101165
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.77345(17) 0.27268(10) 0.13718(7) 0.0199(4) Uani 1 1 d . . .
W2 W 0.99388(17) 0.35795(10) 0.19871(8) 0.0209(4) Uani 1 1 d . . .
W3 W 0.91144(17) 0.40192(10) 0.08403(7) 0.0203(4) Uani 1 1 d . . .
W4 W 0.54640(16) 0.39343(10) 0.24027(8) 0.0200(4) Uani 1 1 d . . .
W5 W 0.78729(17) 0.31309(10) 0.25446(8) 0.0206(4) Uani 1 1 d . . .
W6 W 0.79027(16) 0.48712(10) 0.30975(7) 0.0185(4) Uani 1 1 d . . .
W7 W 0.53229(16) 0.35495(10) 0.12166(8) 0.0197(4) Uani 1 1 d . . .
W8 W 0.53278(16) 0.50961(10) 0.17216(7) 0.0181(4) Uani 1 1 d . . .
W9 W 0.99608(16) 0.53505(10) 0.25113(7) 0.0192(4) Uani 1 1 d . . .
W10 W 0.69773(16) 0.48058(10) 0.07372(7) 0.0191(4) Uani 1 1 d . . .
W11 W 0.55052(19) 0.79368(12) 0.54418(8) 0.0279(5) Uani 1 1 d . . .
W12 W 0.7928(2) 0.82343(12) 0.60215(8) 0.0301(5) Uani 1 1 d . . .
W13 W 0.74157(19) 0.91858(11) 0.50802(9) 0.0282(5) Uani 1 1 d . . .
W14 W 0.67009(18) 0.66884(12) 0.57484(8) 0.0258(5) Uani 1 1 d . . .
W15 W 1.02105(19) 0.77013(12) 0.54034(8) 0.0279(5) Uani 1 1 d . . .
W16 W 0.89337(17) 0.61674(11) 0.51352(8) 0.0244(5) Uani 1 1 d . . .
W17 W 0.94436(18) 0.86992(11) 0.45169(9) 0.0274(5) Uani 1 1 d . . .
W18 W 0.98067(17) 0.69486(11) 0.42913(8) 0.0228(5) Uani 1 1 d . . .
W19 W 0.50488(17) 0.71217(11) 0.41720(8) 0.0212(4) Uani 1 1 d . . .
W20 W 0.62099(17) 0.58674(10) 0.44907(7) 0.0203(4) Uani 1 1 d . . .
W21 W 0.87174(19) 0.94843(12) 0.13724(9) 0.0269(5) Uani 1 1 d . . .
W22 W 0.62530(19) 0.94087(11) 0.08480(8) 0.0256(5) Uani 1 1 d . . .
W23 W 0.7537(2) 0.78967(12) 0.06771(8) 0.0266(5) Uani 1 1 d . . .
W24 W 0.47250(18) 0.92985(11) 0.23569(8) 0.0250(5) Uani 1 1 d . . .
W25 W 0.40350(18) 0.84160(11) 0.12733(8) 0.0248(5) Uani 1 1 d . . .
W26 W 0.69209(19) 1.02771(11) 0.19293(9) 0.0266(5) Uani 1 1 d . . .
W27 W 0.55275(18) 0.70159(11) 0.10658(8) 0.0247(5) Uani 1 1 d . . .
W28 W 0.45535(17) 0.76530(11) 0.21842(8) 0.0233(5) Uani 1 1 d . . .
W29 W 0.75115(18) 0.94143(10) 0.29306(8) 0.0230(5) Uani 1 1 d . . .
W30 W 0.92725(17) 0.85794(11) 0.23733(8) 0.0225(5) Uani 1 1 d . . .
Si1 Si 0.7738(11) 0.4432(7) 0.1856(5) 0.018(3) Uani 1 1 d . . .
Si2 Si 0.7590(12) 0.7468(7) 0.4814(5) 0.022(3) Uani 1 1 d . . .
Si3 Si 0.6720(12) 0.8516(7) 0.1797(5) 0.022(3) Uani 1 1 d . . .
Zr1 Zr 0.9357(4) 0.5670(2) 0.13062(18) 0.0187(10) Uani 1 1 d . . .
Zr2 Zr 0.8076(4) 0.7057(3) 0.15816(17) 0.0195(10) Uani 1 1 d . . .
Zr3 Zr 0.6950(4) 0.8480(2) 0.39142(18) 0.0206(10) Uani 1 1 d . . .
Zr4 Zr 0.7739(4) 0.6148(2) 0.24468(17) 0.0161(9) Uani 1 1 d . . .
Zr5 Zr 0.7331(4) 0.7674(2) 0.28451(18) 0.0190(10) Uani 1 1 d . . .
Zr6 Zr 0.7088(4) 0.6586(2) 0.35638(17) 0.0183(10) Uani 1 1 d . . .
O1T O 0.749(3) 0.1934(18) 0.1030(13) 0.023(8) Uiso 1 1 d . . .
O2T O 1.121(3) 0.3373(16) 0.2039(11) 0.015(7) Uiso 1 1 d . . .
O3T O 0.977(3) 0.3638(18) 0.0412(13) 0.024(8) Uiso 1 1 d . . .
O4T O 0.457(3) 0.3693(19) 0.2770(14) 0.027(9) Uiso 1 1 d . . .
O5T O 0.773(3) 0.2631(18) 0.2964(13) 0.023(8) Uiso 1 1 d . . .
O6T O 0.786(3) 0.4774(18) 0.3683(13) 0.023(8) Uiso 1 1 d . . .
O7T O 0.435(3) 0.3015(17) 0.0832(12) 0.020(8) Uiso 1 1 d . . .
O8T O 0.436(3) 0.5575(17) 0.1639(12) 0.020(7) Uiso 1 1 d . . .
O9T O 1.126(3) 0.5617(16) 0.2770(12) 0.017(7) Uiso 1 1 d . . .
O10T O 0.622(3) 0.4877(17) 0.0245(13) 0.021(8) Uiso 1 1 d . . .
O1S1 O 0.814(3) 0.3723(16) 0.1918(12) 0.016(7) Uiso 1 1 d . . .
O11T O 0.435(3) 0.823(2) 0.5590(15) 0.034(10) Uiso 1 1 d . . .
O1Z1 O 1.003(3) 0.5378(18) 0.1889(13) 0.023(8) Uiso 1 1 d . . .
O12 O 0.920(3) 0.2776(16) 0.1572(12) 0.016(7) Uiso 1 1 d . . .
O1Z2 O 0.903(3) 0.7959(18) 0.1863(13) 0.022(8) Uiso 1 1 d . . .
O1S2 O 0.709(3) 0.7541(17) 0.5325(12) 0.020(8) Uiso 1 1 d . . .
O12T O 0.839(4) 0.867(3) 0.657(2) 0.058(14) Uiso 1 1 d . . .
O1S3 O 0.705(3) 0.9180(17) 0.1562(13) 0.021(8) Uiso 1 1 d . . .
O1Z3 O 0.687(3) 0.9264(17) 0.4487(12) 0.020(8) Uiso 1 1 d . . .
O13 O 0.809(3) 0.3271(15) 0.0946(11) 0.013(7) Uiso 1 1 d . . .
O13T O 0.727(4) 0.994(2) 0.5369(17) 0.043(11) Uiso 1 1 d . . .
O1Z4 O 0.939(3) 0.6098(17) 0.2598(12) 0.020(8) Uiso 1 1 d . . .
O14T O 0.632(4) 0.617(2) 0.6128(17) 0.042(11) Uiso 1 1 d . . .
O1Z5 O 0.577(3) 0.771(2) 0.2566(14) 0.029(9) Uiso 1 1 d . . .
O15 O 0.757(3) 0.2514(18) 0.1994(13) 0.022(8) Uiso 1 1 d . . .
O15T O 1.135(3) 0.803(2) 0.5753(15) 0.035(10) Uiso 1 1 d . . .
O16T O 0.930(3) 0.544(2) 0.5289(14) 0.031(9) Uiso 1 1 d . . .
O1Z6 O 0.857(3) 0.6690(16) 0.3945(12) 0.017(7) Uiso 1 1 d . . .
O17 O 0.635(3) 0.2959(19) 0.1305(13) 0.025(8) Uiso 1 1 d . . .
O17T O 1.062(3) 0.9165(19) 0.4468(14) 0.028(9) Uiso 1 1 d . . .
O18T O 1.069(3) 0.6747(19) 0.3905(14) 0.027(9) Uiso 1 1 d . . .
O19T O 0.374(3) 0.711(2) 0.4039(15) 0.036(10) Uiso 1 1 d . . .
O20T O 0.566(3) 0.5081(18) 0.4483(13) 0.024(8) Uiso 1 1 d . . .
O2Z1 O 1.007(3) 0.6114(19) 0.0706(14) 0.027(9) Uiso 1 1 d . . .
O21T O 0.983(3) 0.981(2) 0.1151(15) 0.035(10) Uiso 1 1 d . . .
O2S1 O 0.647(3) 0.4309(16) 0.1810(12) 0.017(7) Uiso 1 1 d . . .
O2Z2 O 0.832(3) 0.7308(18) 0.0900(13) 0.025(8) Uiso 1 1 d . . .
O2S2 O 0.869(3) 0.7158(18) 0.4896(13) 0.022(8) Uiso 1 1 d . . .
O22T O 0.575(3) 0.970(2) 0.0358(15) 0.033(9) Uiso 1 1 d . . .
O2Z3 O 0.563(3) 0.7957(19) 0.4127(14) 0.026(8) Uiso 1 1 d . . .
O2S3 O 0.548(3) 0.8514(17) 0.1873(12) 0.018(7) Uiso 1 1 d . . .
O23 O 0.991(3) 0.3907(16) 0.1418(12) 0.015(7) Uiso 1 1 d . . .
O23T O 0.787(3) 0.783(2) 0.0105(15) 0.035(10) Uiso 1 1 d . . .
O24T O 0.396(3) 0.9777(18) 0.2690(13) 0.025(8) Uiso 1 1 d . . .
O2Z4 O 0.634(3) 0.5655(18) 0.2122(13) 0.023(8) Uiso 1 1 d . . .
O2Z5 O 0.726(3) 0.8638(17) 0.3209(12) 0.020(7) Uiso 1 1 d . . .
O25T O 0.295(3) 0.8393(19) 0.0861(14) 0.028(9) Uiso 1 1 d . . .
O25 O 0.936(3) 0.315(2) 0.2474(14) 0.031(9) Uiso 1 1 d . . .
O2Z6 O 0.655(3) 0.5773(17) 0.3889(12) 0.018(7) Uiso 1 1 d . . .
O26T O 0.691(4) 1.109(2) 0.2111(17) 0.044(12) Uiso 1 1 d . . .
O27T O 0.461(3) 0.6405(17) 0.0737(12) 0.020(7) Uiso 1 1 d . . .
O28T O 0.369(3) 0.714(2) 0.2409(14) 0.029(9) Uiso 1 1 d . . .
O29 O 1.006(3) 0.4390(17) 0.2361(12) 0.020(7) Uiso 1 1 d . . .
O29T O 0.763(3) 0.997(2) 0.3437(15) 0.034(10) Uiso 1 1 d . . .
O30T O 1.068(3) 0.8708(18) 0.2496(13) 0.025(8) Uiso 1 1 d . . .
O3Z1 O 0.799(3) 0.5517(17) 0.0794(12) 0.020(7) Uiso 1 1 d . . .
O3S1 O 0.817(3) 0.4987(16) 0.2311(12) 0.015(7) Uiso 1 1 d . . .
O3S2 O 0.777(3) 0.8180(18) 0.4645(13) 0.025(8) Uiso 1 1 d . . .
O3Z2 O 0.956(3) 0.6722(19) 0.1542(14) 0.028(9) Uiso 1 1 d . . .
O3S3 O 0.744(2) 0.8558(15) 0.2289(11) 0.013(6) Uiso 1 1 d . . .
O3Z4 O 0.754(3) 0.5718(16) 0.3079(12) 0.017(7) Uiso 1 1 d . . .
O3Z5 O 0.829(3) 0.6915(18) 0.3071(13) 0.023(8) Uiso 1 1 d . . .
O3Z6 O 0.548(3) 0.6725(17) 0.3622(12) 0.019(7) Uiso 1 1 d . . .
O4S1 O 0.814(3) 0.4644(19) 0.1385(14) 0.028(9) Uiso 1 1 d . . .
O4S2 O 0.682(3) 0.699(2) 0.4383(15) 0.036(10) Uiso 1 1 d . . .
O4Z2 O 0.659(4) 0.657(2) 0.1235(17) 0.044(11) Uiso 1 1 d . . .
O4S3 O 0.689(3) 0.7859(18) 0.1445(13) 0.022(8) Uiso 1 1 d . . .
O4Z3 O 0.860(3) 0.883(2) 0.4036(14) 0.031(9) Uiso 1 1 d . . .
O4Z4 O 0.646(3) 0.6669(16) 0.2855(12) 0.018(7) Uiso 1 1 d . . .
O45 O 0.645(3) 0.3309(19) 0.2453(13) 0.026(8) Uiso 1 1 d . . .
O4Z5 O 0.720(3) 0.7622(18) 0.3553(13) 0.025(8) Uiso 1 1 d . . .
O46 O 0.646(2) 0.4537(13) 0.2820(10) 0.004(5) Uiso 1 1 d . . .
O47 O 0.480(3) 0.343(2) 0.1836(14) 0.029(9) Uiso 1 1 d . . .
O48 O 0.480(3) 0.4646(16) 0.2200(12) 0.016(7) Uiso 1 1 d . . .
O5Z1 O 1.116(3) 0.6018(18) 0.1280(13) 0.023(8) Uiso 1 1 d . . .
O5Z4 O 0.807(3) 0.6030(18) 0.1727(13) 0.024(8) Uiso 1 1 d . . .
O5Z5 O 0.889(3) 0.808(2) 0.2814(15) 0.031(9) Uiso 1 1 d . . .
O56 O 0.813(3) 0.3958(19) 0.2903(14) 0.029(9) Uiso 1 1 d . . .
O6Z1 O 0.984(3) 0.4883(19) 0.0894(13) 0.025(8) Uiso 1 1 d . . .
O6Z3 O 0.561(3) 0.8961(19) 0.3625(14) 0.027(8) Uiso 1 1 d . . .
O6Z5 O 0.762(3) 0.7060(18) 0.2225(13) 0.025(8) Uiso 1 1 d . . .
O69 O 0.939(3) 0.5087(17) 0.3082(12) 0.020(7) Uiso 1 1 d . . .
O78 O 0.461(3) 0.4335(17) 0.1296(12) 0.020(8) Uiso 1 1 d . . .
O112 O 0.644(3) 0.832(2) 0.6012(15) 0.033(10) Uiso 1 1 d . . .
O113 O 0.616(3) 0.8647(19) 0.5172(14) 0.028(9) Uiso 1 1 d . . .
O114 O 0.545(3) 0.7197(18) 0.5752(13) 0.025(8) Uiso 1 1 d . . .
O119 O 0.507(3) 0.7431(19) 0.4876(14) 0.028(9) Uiso 1 1 d . . .
O123 O 0.809(3) 0.881(2) 0.5648(15) 0.034(10) Uiso 1 1 d . . .
O124 O 0.749(3) 0.7388(16) 0.6190(12) 0.016(7) Uiso 1 1 d . . .
O125 O 0.922(3) 0.7894(19) 0.5843(14) 0.027(9) Uiso 1 1 d . . .
O137 O 0.889(3) 0.9372(19) 0.4922(14) 0.029(9) Uiso 1 1 d . . .
O140 O 0.618(3) 0.6198(18) 0.5171(13) 0.023(8) Uiso 1 1 d . . .
O146 O 0.807(3) 0.643(2) 0.5603(14) 0.030(9) Uiso 1 1 d . . .
O156 O 0.996(3) 0.6775(19) 0.5511(14) 0.029(9) Uiso 1 1 d . . .
O157 O 0.988(3) 0.8393(19) 0.5141(14) 0.029(9) Uiso 1 1 d . . .
O158 O 1.083(3) 0.7369(16) 0.4853(12) 0.016(7) Uiso 1 1 d . . .
O160 O 0.768(3) 0.5866(19) 0.4727(14) 0.027(9) Uiso 1 1 d . . .
O168 O 0.972(3) 0.6173(18) 0.4601(13) 0.024(8) Uiso 1 1 d . . .
O178 O 0.966(3) 0.7877(18) 0.4244(13) 0.023(8) Uiso 1 1 d . . .
O190 O 0.495(3) 0.6238(16) 0.4387(12) 0.017(7) Uiso 1 1 d . . .
O210 O 0.903(2) 0.9227(15) 0.1926(11) 0.012(6) Uiso 1 1 d . . .
O212 O 0.774(3) 0.9694(18) 0.0862(13) 0.023(8) Uiso 1 1 d . . .
O213 O 0.855(3) 0.8594(18) 0.0955(13) 0.022(8) Uiso 1 1 d . . .
O216 O 0.830(3) 1.0285(16) 0.1722(11) 0.014(7) Uiso 1 1 d . . .
O223 O 0.660(3) 0.858(2) 0.0636(14) 0.030(9) Uiso 1 1 d . . .
O225 O 0.493(3) 0.9125(17) 0.1055(12) 0.018(7) Uiso 1 1 d . . .
O226 O 0.629(3) 1.020(2) 0.1293(15) 0.035(10) Uiso 1 1 d . . .
O237 O 0.629(3) 0.7304(18) 0.0565(13) 0.025(8) Uiso 1 1 d . . .
O245 O 0.381(3) 0.912(2) 0.1758(15) 0.037(10) Uiso 1 1 d . . .
O246 O 0.553(3) 0.9955(19) 0.2068(14) 0.029(9) Uiso 1 1 d . . .
O248 O 0.420(3) 0.846(2) 0.2505(14) 0.031(9) Uiso 1 1 d . . .
O249 O 0.589(3) 0.9299(16) 0.2778(12) 0.016(7) Uiso 1 1 d . . .
O257 O 0.473(3) 0.7785(19) 0.0952(14) 0.028(9) Uiso 1 1 d . . .
O258 O 0.355(3) 0.783(2) 0.1669(15) 0.032(9) Uiso 1 1 d . . .
O269 O 0.751(3) 0.9989(19) 0.2476(13) 0.026(8) Uiso 1 1 d . . .
O278 O 0.504(3) 0.7120(18) 0.1682(13) 0.024(8) Uiso 1 1 d . . .
O290 O 0.892(3) 0.9332(19) 0.2851(14) 0.028(9) Uiso 1 1 d . . .
O310 O 0.798(3) 0.4257(17) 0.0462(12) 0.019(7) Uiso 1 1 d . . .
O710 O 0.623(3) 0.3968(18) 0.0841(13) 0.021(8) Uiso 1 1 d . . .
O810 O 0.612(3) 0.5196(16) 0.1209(12) 0.016(7) Uiso 1 1 d . . .
K1 K 0.874(2) 0.4550(12) 0.5887(9) 0.035(6) Uani 0.55 1 d P . .
K2 K 1.0879(15) 0.8675(12) 0.0713(8) 0.049(6) Uani 0.75 1 d P . .
K3 K 0.275(2) 0.2877(16) 0.2878(8) 0.053(8) Uani 0.60 1 d P . .
K4 K 0.3564(16) 0.1609(11) 0.0475(8) 0.040(5) Uani 0.70 1 d P . .
K5 K 0.3582(17) 0.9184(10) 0.0099(8) 0.041(5) Uani 0.70 1 d P . .
K6 K 1.2221(15) 0.7044(11) 0.3286(7) 0.036(4) Uani 0.70 1 d P . .
K7 K 1.1637(14) 0.6601(9) 0.6148(5) 0.040(4) Uani 0.85 1 d P . .
K8 K 0.3880(12) 0.6097(8) 0.5238(7) 0.033(4) Uani 0.80 1 d P . .
K9 K 0.8498(11) 0.6395(7) 0.0108(5) 0.033(3) Uani 1 1 d . . .
K10 K 0.6446(10) 0.4927(7) -0.0693(5) 0.033(3) Uani 1 1 d . . .
K11 K 0.2552(9) 0.5936(6) 0.2055(4) 0.026(3) Uani 1 1 d . . .
K12 K 0.1384(19) 0.0772(13) 0.1699(10) 0.037(6) Uani 0.55 1 d P . .
K13 K 1.307(3) 0.8924(17) 0.6138(12) 0.042(8) Uiso 0.45 1 d P . .
K14 K 0.774(3) 1.087(2) 0.6147(14) 0.035(9) Uiso 0.35 1 d P . .
O1W O 0.790(3) 0.538(2) -0.1302(15) 0.035(10) Uiso 1 1 d . . .
O2W O 0.784(3) 0.664(2) -0.0766(16) 0.036(10) Uiso 1 1 d . . .
O3W O 0.997(4) 0.875(2) -0.0176(16) 0.040(11) Uiso 1 1 d . . .
O4W O 0.628(3) 0.608(2) -0.0093(14) 0.030(9) Uiso 1 1 d . . .
O5W O 1.187(3) 0.5604(18) 0.5449(13) 0.025(8) Uiso 1 1 d . . .
O6W O 0.855(3) 0.5105(19) -0.0282(14) 0.029(9) Uiso 1 1 d . . .
O7W O 0.289(4) 0.271(2) 0.1887(18) 0.048(12) Uiso 1 1 d . . .
O8W O 0.222(6) 0.172(4) 0.118(3) 0.024(16) Uiso 0.50 1 d P . .
O9W O 0.733(5) 0.414(3) 0.647(2) 0.017(14) Uiso 0.50 1 d P . .
O10W O 0.528(5) 0.183(3) 0.006(2) 0.058(14) Uiso 1 1 d . . .
O11W O 0.194(5) 0.070(3) 0.012(2) 0.016(14) Uiso 0.50 1 d P . .
O12W O 0.987(5) 0.708(3) 0.655(2) 0.061(15) Uiso 1 1 d . . .
O13W O 1.119(4) 0.701(3) 0.2423(18) 0.050(13) Uiso 1 1 d . . .
O14W O 0.251(5) 0.656(3) 0.468(2) 0.075(18) Uiso 1 1 d . . .
O15W O 0.229(4) 0.416(3) 0.3036(19) 0.052(13) Uiso 1 1 d . . .
O16W O 1.073(4) 0.803(2) 0.3429(17) 0.046(12) Uiso 1 1 d . . .
O17W O 0.969(3) 1.0308(17) 0.4199(13) 0.021(8) Uiso 1 1 d . . .
O18W O 0.948(3) 0.7640(19) -0.0806(13) 0.026(8) Uiso 1 1 d . . .
O19W O 0.527(3) 0.2022(18) 0.1971(13) 0.025(8) Uiso 1 1 d . . .
O20W O 1.176(3) 0.9141(19) -0.0558(14) 0.028(9) Uiso 1 1 d . . .
O21W O 0.202(4) 1.006(2) 0.2889(17) 0.044(12) Uiso 1 1 d . . .
O22W O 0.579(4) 1.093(3) 0.5260(19) 0.055(14) Uiso 1 1 d . . .
O23W O 0.351(5) 1.117(3) 0.239(2) 0.014(13) Uiso 0.50 1 d P . .
O24W O 0.651(4) 0.299(2) 0.0028(16) 0.038(10) Uiso 1 1 d . . .
O25W O 0.967(4) 0.154(3) 0.1799(19) 0.055(14) Uiso 1 1 d . . .
O26W O 0.014(6) 1.054(3) 0.253(3) 0.021(15) Uiso 0.50 1 d P . .
O27W O 0.438(5) 0.598(3) 0.276(2) 0.065(16) Uiso 1 1 d . . .
O28W O 0.055(5) 0.421(3) 0.351(2) 0.064(16) Uiso 1 1 d . . .
O29W O 1.135(5) 0.768(3) 0.161(2) 0.068(16) Uiso 1 1 d . . .
O30W O 0.678(5) 0.482(3) 0.560(2) 0.069(17) Uiso 1 1 d . . .
O31W O 0.561(5) 0.497(3) 0.654(2) 0.008(12) Uiso 0.50 1 d P . .
O32W O 1.160(5) 0.779(3) -0.002(2) 0.012(13) Uiso 0.50 1 d P . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
W1 0.0197(10) 0.0206(10) 0.0193(10) 0.0007(8) 0.0025(8) 0.0053(8)
W2 0.0181(10) 0.0198(10) 0.0241(11) 0.0004(8) 0.0001(8) 0.0060(8)
W3 0.0187(10) 0.0220(11) 0.0191(10) -0.0013(8) 0.0017(8) 0.0051(8)
W4 0.0167(10) 0.0222(11) 0.0218(11) 0.0041(8) 0.0028(8) 0.0046(8)
W5 0.0233(10) 0.0188(10) 0.0203(10) 0.0035(8) 0.0017(8) 0.0060(8)
W6 0.0206(10) 0.0196(10) 0.0155(10) 0.0012(8) 0.0015(8) 0.0060(8)
W7 0.0170(10) 0.0194(10) 0.0212(10) -0.0006(8) 0.0001(8) 0.0026(8)
W8 0.0154(9) 0.0203(10) 0.0177(10) -0.0005(8) 0.0012(8) 0.0044(8)
W9 0.0175(10) 0.0213(10) 0.0186(10) 0.0013(8) 0.0014(8) 0.0048(8)
W10 0.0169(10) 0.0230(11) 0.0176(10) 0.0024(8) 0.0014(8) 0.0057(8)
W11 0.0279(12) 0.0322(13) 0.0231(12) -0.0036(9) 0.0025(9) 0.0126(10)
W12 0.0349(13) 0.0295(12) 0.0224(12) -0.0059(9) -0.0037(10) 0.0086(10)
W13 0.0314(12) 0.0230(11) 0.0281(12) -0.0038(9) -0.0016(10) 0.0091(9)
W14 0.0269(11) 0.0301(12) 0.0189(11) -0.0017(9) 0.0014(9) 0.0064(9)
W15 0.0245(11) 0.0284(12) 0.0273(12) -0.0024(9) -0.0049(9) 0.0040(9)
W16 0.0192(10) 0.0294(12) 0.0234(11) 0.0006(9) -0.0022(8) 0.0070(9)
W17 0.0248(11) 0.0216(11) 0.0332(13) 0.0002(9) -0.0013(9) 0.0013(9)
W18 0.0166(10) 0.0242(11) 0.0260(11) -0.0001(9) 0.0003(8) 0.0039(8)
W19 0.0191(10) 0.0231(11) 0.0209(11) 0.0010(8) 0.0019(8) 0.0047(8)
W20 0.0193(10) 0.0221(11) 0.0185(10) 0.0003(8) 0.0003(8) 0.0037(8)
W21 0.0273(12) 0.0259(12) 0.0292(12) 0.0083(9) 0.0047(9) 0.0040(9)
W22 0.0299(12) 0.0224(11) 0.0259(12) 0.0057(9) 0.0021(9) 0.0079(9)
W23 0.0346(12) 0.0289(12) 0.0197(11) 0.0060(9) 0.0052(9) 0.0134(10)
W24 0.0237(11) 0.0231(11) 0.0294(12) 0.0021(9) 0.0041(9) 0.0098(9)
W25 0.0219(11) 0.0238(11) 0.0290(12) 0.0041(9) -0.0004(9) 0.0074(9)
W26 0.0318(12) 0.0173(11) 0.0300(12) 0.0024(9) 0.0009(10) 0.0042(9)
W27 0.0251(11) 0.0194(11) 0.0271(12) -0.0009(9) -0.0048(9) 0.0053(9)
W28 0.0190(10) 0.0222(11) 0.0283(12) 0.0051(9) -0.0015(9) 0.0031(8)
W29 0.0254(11) 0.0182(10) 0.0239(11) -0.0002(8) 0.0011(9) 0.0028(8)
W30 0.0203(10) 0.0211(11) 0.0255(11) 0.0032(9) 0.0009(8) 0.0025(8)
Si1 0.014(6) 0.015(7) 0.023(7) -0.002(5) 0.000(5) 0.005(5)
Si2 0.019(7) 0.023(7) 0.020(7) -0.005(6) -0.012(6) 0.006(6)
Si3 0.028(8) 0.020(7) 0.017(7) -0.007(6) 0.003(6) 0.009(6)
Zr1 0.014(2) 0.023(3) 0.020(2) 0.004(2) 0.0010(19) 0.0064(19)
Zr2 0.016(2) 0.027(3) 0.016(2) 0.002(2) 0.0018(18) 0.008(2)
Zr3 0.023(3) 0.017(2) 0.021(3) -0.0009(19) 0.005(2) 0.0027(19)
Zr4 0.017(2) 0.016(2) 0.016(2) 0.0012(18) 0.0012(18) 0.0060(18)
Zr5 0.021(2) 0.015(2) 0.021(3) -0.0004(19) 0.0029(19) 0.0048(19)
Zr6 0.016(2) 0.021(2) 0.016(2) -0.0023(19) -0.0011(18) 0.0015(19)
K1 0.046(14) 0.028(12) 0.042(14) 0.016(10) 0.023(12) 0.026(11)
K2 0.023(9) 0.073(15) 0.053(13) 0.011(11) -0.013(9) 0.027(9)
K3 0.038(13) 0.09(2) 0.020(11) 0.008(12) 0.014(10) -0.036(14)
K4 0.029(10) 0.045(12) 0.050(13) 0.013(10) 0.009(9) 0.009(9)
K5 0.038(11) 0.038(11) 0.058(14) 0.028(10) 0.011(10) 0.023(9)
K6 0.028(9) 0.058(13) 0.026(10) 0.017(9) -0.002(8) 0.014(9)
K7 0.047(10) 0.060(11) 0.017(7) 0.003(7) -0.006(7) 0.032(8)
K8 0.018(7) 0.031(8) 0.058(11) 0.026(8) 0.010(7) 0.010(6)
K9 0.036(7) 0.035(7) 0.029(7) -0.001(5) 0.008(6) 0.012(6)
K10 0.027(6) 0.038(7) 0.031(7) -0.003(6) 0.002(5) 0.004(5)
K11 0.018(5) 0.036(7) 0.025(6) 0.002(5) 0.005(5) 0.009(5)
K12 0.026(12) 0.044(15) 0.049(16) 0.035(12) 0.002(11) -0.002(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 O1T 1.77(4) . ?
W1 O13 1.85(3) . ?
W1 O17 1.89(4) . ?
W1 O12 1.89(3) . ?
W1 O15 1.95(4) . ?
W1 O1S1 2.39(3) . ?
W2 O2T 1.72(3) . ?
W2 O29 1.85(3) . ?
W2 O23 1.88(3) . ?
W2 O25 1.94(4) . ?
W2 O12 1.99(3) . ?
W2 O1S1 2.34(3) . ?
W3 O3T 1.70(4) . ?
W3 O310 1.90(3) . ?
W3 O6Z1 1.91(4) . ?
W3 O23 1.94(3) . ?
W3 O13 1.99(3) . ?
W3 O4S1 2.41(4) . ?
W4 O4T 1.72(4) . ?
W4 O46 1.89(3) . ?
W4 O47 1.89(4) . ?
W4 O45 1.92(4) . ?
W4 O48 1.93(3) . ?
W4 O2S1 2.40(3) . ?
W5 O5T 1.73(4) . ?
W5 O56 1.85(4) . ?
W5 O15 1.87(4) . ?
W5 O45 1.89(4) . ?
W5 O25 1.92(4) . ?
W5 O1S1 2.38(3) . ?
W5 K7 3.737(15) 2_766 ?
W6 O6T 1.75(4) . ?
W6 O3Z4 1.88(3) . ?
W6 O69 1.90(4) . ?
W6 O46 1.95(3) . ?
W6 O56 1.96(4) . ?
W6 O3S1 2.38(3) . ?
W6 K7 4.102(18) 2_766 ?
W7 O7T 1.76(3) . ?
W7 O710 1.89(4) . ?
W7 O17 1.92(4) . ?
W7 O78 1.95(4) . ?
W7 O47 2.01(4) . ?
W7 O2S1 2.41(3) . ?
W8 O8T 1.69(4) . ?
W8 O2Z4 1.83(4) . ?
W8 O810 1.89(3) . ?
W8 O48 1.92(3) . ?
W8 O78 1.94(3) . ?
W8 O2S1 2.35(3) . ?
W8 K10 3.575(13) 2_665 ?
W9 O9T 1.75(3) . ?
W9 O1Z4 1.78(4) . ?
W9 O1Z1 1.82(4) . ?
W9 O69 1.99(4) . ?
W9 O29 2.01(3) . ?
W9 O3S1 2.31(3) . ?
W9 Zr4 3.446(5) . ?
W9 K11 3.803(12) 1_655 ?
W10 O10T 1.69(4) . ?
W10 O3Z1 1.83(3) . ?
W10 O310 1.95(4) . ?
W10 O810 1.96(3) . ?
W10 O710 1.97(4) . ?
W10 O4S1 2.38(4) . ?
W11 O11T 1.72(4) . ?
W11 O119 1.81(4) . ?
W11 O114 1.90(4) . ?
W11 O113 1.92(4) . ?
W11 O112 1.96(4) . ?
W11 O1S2 2.30(4) . ?
W11 K8 4.082(17) . ?
W12 O12T 1.72(6) . ?
W12 O123 1.74(4) . ?
W12 O112 1.92(4) . ?
W12 O124 1.94(3) . ?
W12 O125 1.95(4) . ?
W12 O1S2 2.39(3) . ?
W13 O13T 1.70(5) . ?
W13 O1Z3 1.84(4) . ?
W13 O113 1.92(4) . ?
W13 O137 1.99(4) . ?
W13 O123 2.09(4) . ?
W13 O3S2 2.39(4) . ?
W13 Zr3 3.449(6) . ?
W14 O14T 1.72(5) . ?
W14 O140 1.85(4) . ?
W14 O124 1.91(3) . ?
W14 O146 1.95(4) . ?
W14 O114 2.01(4) . ?
W14 O1S2 2.34(4) . ?
W14 K8 3.759(16) . ?
W14 K3 3.93(2) 2_666 ?
W15 O15T 1.70(4) . ?
W15 O157 1.80(4) . ?
W15 O125 1.90(4) . ?
W15 O158 1.91(3) . ?
W15 O156 2.00(4) . ?
W15 O2S2 2.39(4) . ?
W15 K7 3.874(16) . ?
W16 O16T 1.75(4) . ?
W16 O156 1.86(4) . ?
W16 O146 1.87(4) . ?
W16 O160 1.89(4) . ?
W16 O168 1.92(4) . ?
W16 O2S2 2.32(4) . ?
W17 O17T 1.71(4) . ?
W17 O4Z3 1.76(4) . ?
W17 O178 1.84(4) . ?
W17 O137 1.92(4) . ?
W17 O157 2.07(4) . ?
W17 O3S2 2.36(4) . ?
W17 Zr3 3.438(6) . ?
W18 O18T 1.70(4) . ?
W18 O1Z6 1.77(3) . ?
W18 O168 1.96(4) . ?
W18 O178 1.99(4) . ?
W18 O158 2.01(3) . ?
W18 O2S2 2.38(4) . ?
W18 K1 3.80(2) 2_766 ?
W19 O19T 1.68(4) . ?
W19 O3Z6 1.84(3) . ?
W19 O2Z3 1.84(4) . ?
W19 O190 2.03(3) . ?
W19 O119 2.04(4) . ?
W19 O4S2 2.35(4) . ?
W19 Zr6 3.457(5) . ?
W20 O20T 1.71(4) . ?
W20 O2Z6 1.82(3) . ?
W20 O190 1.88(3) . ?
W20 O160 1.93(4) . ?
W20 O140 2.00(4) . ?
W20 O4S2 2.45(4) . ?
W20 K8 3.852(17) . ?
W21 O21T 1.72(4) . ?
W21 O210 1.80(3) . ?
W21 O216 1.97(3) . ?
W21 O212 1.98(4) . ?
W21 O213 2.03(4) . ?
W21 O1S3 2.29(4) . ?
W21 K2 3.88(2) . ?
W21 K12 4.03(2) 1_665 ?
W22 O22T 1.73(4) . ?
W22 O223 1.86(4) . ?
W22 O225 1.90(4) . ?
W22 O212 1.92(4) . ?
W22 O226 1.93(4) . ?
W22 O1S3 2.36(4) . ?
W22 K5 3.82(2) . ?
W22 K4 4.13(2) 2_665 ?
W23 O23T 1.74(4) . ?
W23 O2Z2 1.82(4) . ?
W23 O213 1.86(4) . ?
W23 O237 1.87(4) . ?
W23 O223 1.97(4) . ?
W23 O4S3 2.45(4) . ?
W23 Zr2 3.434(6) . ?
W23 K9 3.698(13) . ?
W23 K4 3.84(2) 2_665 ?
W24 O24T 1.72(4) . ?
W24 O249 1.84(3) . ?
W24 O248 1.92(4) . ?
W24 O246 1.95(4) . ?
W24 O245 1.97(4) . ?
W24 O2S3 2.34(3) . ?
W25 O25T 1.74(4) . ?
W25 O257 1.85(4) . ?
W25 O258 1.89(4) . ?
W25 O245 1.94(4) . ?
W25 O225 1.98(4) . ?
W25 O2S3 2.39(3) . ?
W25 K5 4.01(2) . ?
W26 O26T 1.69(5) . ?
W26 O216 1.90(3) . ?
W26 O269 1.91(4) . ?
W26 O246 1.92(4) . ?
W26 O226 1.93(4) . ?
W26 O1S3 2.40(4) . ?
W27 O27T 1.73(3) . ?
W27 O4Z2 1.80(5) . ?
W27 O278 1.93(4) . ?
W27 O237 1.95(4) . ?
W27 O257 2.05(4) . ?
W27 O4S3 2.38(4) . ?
W27 Zr2 3.440(5) . ?
W28 O28T 1.69(4) . ?
W28 O1Z5 1.81(4) . ?
W28 O278 1.89(4) . ?
W28 O248 1.92(4) . ?
W28 O258 1.99(4) . ?
W28 O2S3 2.37(4) . ?
W28 K11 4.103(13) . ?
W29 O29T 1.71(4) . ?
W29 O290 1.85(4) . ?
W29 O269 1.91(4) . ?
W29 O2Z5 1.92(4) . ?
W29 O249 2.05(3) . ?
W29 O3S3 2.36(3) . ?
W30 O30T 1.77(4) . ?
W30 O1Z2 1.79(4) . ?
W30 O5Z5 1.83(4) . ?
W30 O210 2.04(3) . ?
W30 O290 2.05(4) . ?
W30 O3S3 2.32(3) . ?
W30 Zr5 3.446(6) . ?
Si1 O2S1 1.59(4) . ?
Si1 O4S1 1.61(4) . ?
Si1 O3S1 1.63(3) . ?
Si1 O1S1 1.65(4) . ?
Si2 O2S2 1.62(4) . ?
Si2 O3S2 1.63(4) . ?
Si2 O4S2 1.65(4) . ?
Si2 O1S2 1.65(4) . ?
Si3 O2S3 1.61(4) . ?
Si3 O3S3 1.61(3) . ?
Si3 O4S3 1.63(4) . ?
Si3 O1S3 1.66(4) . ?
Zr1 O1Z1 2.04(4) . ?
Zr1 O6Z1 2.07(4) . ?
Zr1 O3Z1 2.15(3) . ?
Zr1 O3Z2 2.17(4) . ?
Zr1 O5Z4 2.25(4) . ?
Zr1 O2Z1 2.30(4) . ?
Zr1 O5Z1 2.34(4) . ?
Zr1 O4S1 2.55(4) . ?
Zr1 Zr2 3.501(7) . ?
Zr1 K9 4.109(15) . ?
Zr2 O6Z5 2.00(4) . ?
Zr2 O3Z2 2.09(4) . ?
Zr2 O1Z2 2.13(4) . ?
Zr2 O4Z2 2.13(5) . ?
Zr2 O2Z2 2.16(4) . ?
Zr2 O5Z4 2.25(4) . ?
Zr2 O4S3 2.43(4) . ?
Zr2 Zr4 3.399(7) . ?
Zr3 O4Z5 2.00(4) . ?
Zr3 O2Z3 2.09(4) . ?
Zr3 O4Z3 2.12(4) . ?
Zr3 O1Z3 2.16(4) . ?
Zr3 O2Z5 2.19(4) . ?
Zr3 O6Z3 2.24(4) . ?
Zr3 O3S2 2.48(4) . ?
Zr3 Zr5 3.397(7) . ?
Zr4 O2Z4 2.03(4) . ?
Zr4 O6Z5 2.12(4) . ?
Zr4 O1Z4 2.13(4) . ?
Zr4 O5Z4 2.15(4) . ?
Zr4 O3Z4 2.18(4) . ?
Zr4 O3Z5 2.23(4) . ?
Zr4 O4Z4 2.37(3) . ?
Zr4 O3S1 2.52(3) . ?
Zr4 Zr5 3.330(7) . ?
Zr4 Zr6 3.429(7) . ?
Zr5 O5Z5 2.08(4) . ?
Zr5 O1Z5 2.09(4) . ?
Zr5 O4Z5 2.09(4) . ?
Zr5 O6Z5 2.13(4) . ?
Zr5 O2Z5 2.14(3) . ?
Zr5 O3Z5 2.25(4) . ?
Zr5 O4Z4 2.26(3) . ?
Zr5 O3S3 2.63(3) . ?
Zr5 Zr6 3.316(8) . ?
Zr6 O1Z6 2.08(3) . ?
Zr6 O3Z6 2.12(4) . ?
Zr6 O2Z6 2.14(4) . ?
Zr6 O4Z5 2.16(4) . ?
Zr6 O4Z4 2.18(3) . ?
Zr6 O3Z4 2.28(3) . ?
Zr6 O3Z5 2.30(4) . ?
Zr6 O4S2 2.46(4) . ?
O2T K3 3.35(4) 1_655 ?
O3T K9 2.78(4) 2_765 ?
O4T K3 2.78(4) . ?
O5T K7 2.82(4) 2_766 ?
O6T K7 3.11(4) 2_766 ?
O7T K4 2.98(4) . ?
O8T K11 2.82(4) . ?
O8T K10 2.84(4) 2_665 ?
O9T K11 2.87(4) 1_655 ?
O9T K6 3.18(4) . ?
O10T K10 2.78(4) . ?
O11T K13 2.75(6) 1_455 ?
O1Z1 K11 3.26(4) 1_655 ?
O13T K14 2.72(6) . ?
O14T K3 3.29(5) 2_666 ?
O15T K13 2.76(5) . ?
O15T K7 3.39(5) . ?
O16T K1 2.81(5) . ?
O17T K14 2.86(6) 2_776 ?
O18T K6 2.84(4) . ?
O18T K1 3.01(4) 2_766 ?
O19T K6 2.76(5) 1_455 ?
O20T K8 2.81(4) 2_666 ?
O2Z1 K9 2.70(4) . ?
O21T K12 2.84(5) 1_665 ?
O21T K2 3.01(5) . ?
O2Z2 K9 2.79(4) . ?
O22T K5 2.84(5) . ?
O22T K5 2.94(5) 2_675 ?
O23T K4 2.85(5) 2_665 ?
O23T K9 3.19(5) . ?
O25T K2 2.78(4) 1_455 ?
O25T K5 3.06(5) . ?
O27T K10 2.93(4) 2_665 ?
O28T K11 2.75(4) . ?
O28T K6 3.30(5) 1_455 ?
O29T K13 2.73(5) 2_776 ?
O3Z1 K9 2.97(4) . ?
O5Z1 K11 2.78(4) 1_655 ?
O56 K7 3.16(4) 2_766 ?
O78 K10 2.85(4) 2_665 ?
O114 K8 2.98(4) . ?
O119 K8 3.37(4) . ?
O124 K3 2.88(4) 2_666 ?
O140 K8 2.93(4) . ?
O156 K7 2.79(4) . ?
O168 K1 2.94(4) 2_766 ?
O190 K8 2.96(4) . ?
O213 K2 3.10(4) . ?
O223 K4 3.17(5) 2_665 ?
O225 K5 3.16(4) . ?
K1 O30W 2.70(7) . ?
K1 O9W 2.74(7) . ?
K1 O14W 2.85(7) 2_666 ?
K1 O28W 2.90(6) 2_666 ?
K1 O168 2.94(4) 2_766 ?
K1 O18T 3.01(4) 2_766 ?
K1 W18 3.80(2) 2_766 ?
K1 K8 4.40(3) 2_666 ?
K1 K6 4.51(3) 2_766 ?
K2 O3W 2.77(5) . ?
K2 O25T 2.78(4) 1_655 ?
K2 O32W 2.87(7) . ?
K2 K5 4.12(3) 1_655 ?
K2 K12 4.79(4) 1_665 ?
K3 O15W 2.79(6) . ?
K3 O7W 2.87(6) . ?
K3 O124 2.88(4) 2_666 ?
K3 O14T 3.29(5) 2_666 ?
K3 O2T 3.35(4) 1_455 ?
K3 W14 3.93(2) 2_666 ?
K4 O10W 2.63(6) . ?
K4 O11W 2.67(7) . ?
K4 O8W 2.77(8) . ?
K4 O23T 2.85(5) 2_665 ?
K4 O223 3.17(5) 2_665 ?
K4 W23 3.84(2) 2_665 ?
K4 W22 4.13(2) 2_665 ?
K4 K5 4.50(3) 2_665 ?
K4 K5 5.01(3) 1_545 ?
K5 O10W 2.70(6) 2_665 ?
K5 O20W 2.86(4) 1_455 ?
K5 O22T 2.94(5) 2_675 ?
K5 K2 4.12(3) 1_455 ?
K5 K4 4.50(3) 2_665 ?
K5 K5 4.81(4) 2_675 ?
K5 K4 5.01(3) 1_565 ?
K6 O13W 2.71(5) . ?
K6 O19T 2.76(5) 1_655 ?
K6 O9W 2.78(7) 2_766 ?
K6 O16W 2.96(5) . ?
K6 O28T 3.30(5) 1_655 ?
K6 K11 4.03(2) 1_655 ?
K6 K14 4.40(5) 2_776 ?
K6 K1 4.51(3) 2_766 ?
K7 O5W 2.74(4) . ?
K7 O5T 2.82(4) 2_766 ?
K7 O12W 2.84(6) . ?
K7 O6T 3.11(4) 2_766 ?
K7 O56 3.16(4) 2_766 ?
K7 O28W 3.39(6) 2_666 ?
K7 W5 3.737(15) 2_766 ?
K7 W6 4.102(18) 2_766 ?
K7 K8 4.17(2) 1_655 ?
K8 O14W 2.64(7) . ?
K8 O5W 2.80(4) 1_455 ?
K8 O20T 2.81(4) 2_666 ?
K8 O30W 2.84(6) 2_666 ?
K8 K7 4.17(2) 1_455 ?
K9 O2W 2.75(5) . ?
K9 O6W 2.77(4) . ?
K9 O3T 2.78(4) 2_765 ?
K9 O4W 2.82(4) . ?
K9 K10 4.071(19) . ?
K10 O4W 2.79(4) . ?
K10 O6W 2.80(4) . ?
K10 O8T 2.84(4) 2_665 ?
K10 O78 2.85(4) 2_665 ?
K10 O1W 2.86(5) . ?
K10 O27T 2.93(4) 2_665 ?
K10 W8 3.575(13) 2_665 ?
K10 K11 4.441(18) 2_665 ?
K11 O5Z1 2.78(4) 1_455 ?
K11 O9T 2.87(4) 1_455 ?
K11 O27W 2.93(6) . ?
K11 O13W 3.10(5) 1_455 ?
K11 O1W 3.21(4) 2_665 ?
K11 O1Z1 3.26(4) 1_455 ?
K11 W9 3.803(12) 1_455 ?
K11 K6 4.03(2) 1_455 ?
K11 K10 4.440(18) 2_665 ?
K12 O8W 2.84(8) . ?
K12 O21T 2.84(5) 1_445 ?
K12 O25W 2.86(6) 1_455 ?
K12 O26W 3.06(8) 1_545 ?
K12 O23W 3.18(7) 1_545 ?
K12 W21 4.03(2) 1_445 ?
K12 K2 4.79(4) 1_445 ?
K13 O29T 2.73(5) 2_776 ?
K13 O11T 2.75(6) 1_655 ?
K14 O17T 2.86(6) 2_776 ?
K14 O16W 2.88(6) 2_776 ?
K14 K6 4.40(5) 2_776 ?
O1W K11 3.21(4) 2_665 ?
O5W K8 2.80(4) 1_655 ?
O9W K6 2.78(7) 2_766 ?
O10W K5 2.70(6) 2_665 ?
O13W K11 3.10(5) 1_655 ?
O14W K1 2.85(7) 2_666 ?
O16W K14 2.88(6) 2_776 ?
O20W K5 2.86(4) 1_655 ?
O23W K12 3.18(7) 1_565 ?
O25W K12 2.86(6) 1_655 ?
O26W K12 3.06(8) 1_565 ?
O28W K1 2.90(6) 2_666 ?
O28W K7 3.39(6) 2_666 ?
O30W K8 2.84(6) 2_666 ?
|
1101166.cif | #------------------------------------------------------------------------------
#$Date: 2018-09-14 20:40:49 +0300 (Fri, 14 Sep 2018) $
#$Revision: 210952 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/11/1101166.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101166
loop_
_publ_author_name
'Bassil, Bassem S.'
'Dickman, Michael H.'
'Kortz, Ulrich'
_publ_section_title
;
Synthesis and Structure of Asymmetric Zirconium-Substituted
Silicotungstates, [Zr~6~O~2~(OH)~4~(H~2~O)~3~(\b-SiW~10~O~37~)~3~]^14-^
and [Zr~4~O~2~(OH)~2~(H~2~O)~4~(\b-SiW~10~O~37~)~2~]^10-^
;
_journal_coden_ASTM INOCAJ
_journal_issue 6
_journal_name_full 'Inorganic Chemistry'
_journal_page_first 2394
_journal_page_last 2396
_journal_paper_doi 10.1021/ic052131c
_journal_volume 45
_journal_year 2006
_chemical_formula_sum 'H54 K10 O104 Si2 W20 Zr4'
_chemical_formula_weight 6207.6
_space_group_IT_number 33
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_Hall 'P 2c -2n'
_symmetry_space_group_name_H-M 'P n a 21'
_cell_angle_alpha 90.00
_cell_angle_beta 90.00
_cell_angle_gamma 90.00
_cell_formula_units_Z 4
_cell_length_a 39.789(2)
_cell_length_b 19.7049(8)
_cell_length_c 12.9402(4)
_cell_measurement_temperature 173(2)
_cell_volume 10145.6(7)
_diffrn_ambient_temperature 173(2)
_exptl_crystal_density_diffrn 4.028
_refine_diff_density_rms 0.558
_cod_duplicate_entry 4300752
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
;
_cod_database_code 1101166
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.27213(3) 0.65782(5) 0.24481(9) 0.0248(2) Uani 1 1 d . . .
W2 W 0.18590(3) 0.58449(6) 0.30496(10) 0.0270(2) Uani 1 1 d . . .
W3 W 0.21812(3) 0.51047(5) 0.51519(9) 0.0256(2) Uani 1 1 d . . .
W4 W 0.17589(3) 0.41792(6) 0.33602(9) 0.0263(2) Uani 1 1 d . . .
W5 W 0.19609(3) 0.47788(6) 0.07552(10) 0.0321(3) Uani 1 1 d . . .
W6 W 0.27305(3) 0.54311(6) 0.02734(10) 0.0292(3) Uani 1 1 d . . .
W7 W 0.26175(3) 0.37381(6) 0.05696(10) 0.0304(3) Uani 1 1 d . . .
W8 W 0.25085(3) 0.30321(5) 0.31801(9) 0.0260(2) Uani 1 1 d . . .
W9 W 0.32646(3) 0.36829(5) 0.26088(9) 0.0252(2) Uani 1 1 d . . .
W10 W 0.29159(3) 0.40125(5) 0.49399(9) 0.0252(2) Uani 1 1 d . . .
W11 W 0.45725(3) 0.55481(5) 0.37817(9) 0.0214(2) Uani 1 1 d . . .
W12 W 0.53952(3) 0.64217(5) 0.32709(10) 0.0261(2) Uani 1 1 d . . .
W13 W 0.50524(3) 0.70898(5) 0.11244(10) 0.0259(2) Uani 1 1 d . . .
W14 W 0.54222(3) 0.81024(6) 0.28585(10) 0.0294(3) Uani 1 1 d . . .
W15 W 0.50162(3) 0.83516(6) 0.54466(10) 0.0275(3) Uani 1 1 d . . .
W16 W 0.49879(3) 0.66549(5) 0.57874(9) 0.0255(2) Uani 1 1 d . . .
W17 W 0.42901(3) 0.75915(5) 0.60297(9) 0.0255(2) Uani 1 1 d . . .
W18 W 0.42655(3) 0.89137(5) 0.40381(10) 0.0278(3) Uani 1 1 d . . .
W19 W 0.46287(3) 0.86981(6) 0.17108(10) 0.0293(3) Uani 1 1 d . . .
W20 W 0.39026(3) 0.78581(5) 0.22708(9) 0.0248(2) Uani 1 1 d . . .
Si1 Si 0.25872(18) 0.4834(3) 0.2758(6) 0.0171(14) Uani 1 1 d . . .
Si2 Si 0.4634(2) 0.7299(3) 0.3515(6) 0.0210(15) Uani 1 1 d . . .
Zr1 Zr 0.30356(7) 0.59748(13) 0.4841(2) 0.0244(6) Uani 1 1 d . . .
Zr2 Zr 0.34056(6) 0.55869(12) 0.2266(2) 0.0200(5) Uani 1 1 d . . .
Zr3 Zr 0.42066(7) 0.61375(12) 0.1518(2) 0.0212(5) Uani 1 1 d . . .
Zr4 Zr 0.38326(7) 0.64201(12) 0.4130(2) 0.0220(5) Uani 1 1 d . . .
O1S1 O 0.2843(5) 0.5478(9) 0.2896(16) 0.027(4) Uiso 1 1 d . . .
O2S1 O 0.2221(5) 0.4950(10) 0.3362(17) 0.030(4) Uiso 1 1 d . . .
O3S1 O 0.2499(5) 0.4726(9) 0.1532(16) 0.027(4) Uiso 1 1 d . . .
O4S1 O 0.2765(4) 0.4143(8) 0.3226(14) 0.021(4) Uiso 1 1 d . . .
O1S2 O 0.4414(5) 0.6606(8) 0.3342(15) 0.023(4) Uiso 1 1 d . . .
O2S2 O 0.5003(5) 0.7263(9) 0.2916(15) 0.024(4) Uiso 1 1 d . . .
O3S2 O 0.4715(5) 0.7434(9) 0.4719(15) 0.024(4) Uiso 1 1 d . . .
O4S2 O 0.4434(5) 0.7949(8) 0.3061(14) 0.022(4) Uiso 1 1 d . . .
O1Z O 0.2775(5) 0.6823(9) 0.5871(16) 0.029(4) Uiso 1 1 d . . .
O1ZA O 0.4446(5) 0.5430(9) 0.0310(15) 0.026(4) Uiso 1 1 d . . .
O1T O 0.2628(6) 0.7387(10) 0.2108(17) 0.033(5) Uiso 1 1 d . . .
O2T O 0.1555(5) 0.6479(10) 0.2913(17) 0.034(5) Uiso 1 1 d . . .
O2Z O 0.3180(6) 0.5831(12) 0.644(2) 0.045(6) Uiso 1 1 d . . .
O3T O 0.2052(5) 0.5208(9) 0.6406(14) 0.022(4) Uiso 1 1 d . . .
O3Z O 0.4192(5) 0.6332(8) -0.0251(14) 0.021(4) Uiso 1 1 d . . .
O4T O 0.1414(6) 0.3662(10) 0.3428(18) 0.037(5) Uiso 1 1 d . . .
O5T O 0.1597(6) 0.4768(11) 0.0035(19) 0.043(6) Uiso 1 1 d . . .
O6T O 0.2836(6) 0.5877(11) -0.0809(18) 0.040(5) Uiso 1 1 d . . .
O7T O 0.2682(6) 0.3073(10) -0.0316(17) 0.034(5) Uiso 1 1 d . . .
O8T O 0.2377(5) 0.2195(9) 0.3221(17) 0.030(4) Uiso 1 1 d . . .
O9T O 0.3615(5) 0.3206(9) 0.2304(16) 0.027(4) Uiso 1 1 d . . .
O10T O 0.3043(5) 0.3727(9) 0.6149(15) 0.023(4) Uiso 1 1 d . . .
O10Z O 0.3072(5) 0.4857(9) 0.4898(16) 0.029(4) Uiso 1 1 d . . .
O11Z O 0.4437(4) 0.5412(8) 0.2438(13) 0.016(3) Uiso 1 1 d . . .
O1Z1 O 0.2831(5) 0.6685(9) 0.3794(16) 0.028(4) Uiso 1 1 d . . .
O11T O 0.4691(5) 0.4739(9) 0.4178(15) 0.023(4) Uiso 1 1 d . . .
O12 O 0.2246(5) 0.6347(9) 0.2863(15) 0.025(4) Uiso 1 1 d . . .
O1Z2 O 0.3158(5) 0.6499(9) 0.1995(15) 0.024(4) Uiso 1 1 d . . .
O12T O 0.5738(5) 0.5853(10) 0.3320(17) 0.035(5) Uiso 1 1 d . . .
O1Z3 O 0.3836(5) 0.6091(9) 0.2600(16) 0.031(4) Uiso 1 1 d . . .
O13Z O 0.4696(5) 0.6553(8) 0.1266(14) 0.022(4) Uiso 1 1 d . . .
O13T O 0.5152(5) 0.7014(10) -0.0151(17) 0.032(5) Uiso 1 1 d . . .
O1Z4 O 0.4153(5) 0.5608(9) 0.4349(15) 0.024(4) Uiso 1 1 d . . .
O14T O 0.5749(5) 0.8660(10) 0.2742(17) 0.034(5) Uiso 1 1 d . . .
O15T O 0.5244(6) 0.8965(10) 0.6073(18) 0.036(5) Uiso 1 1 d . . .
O16 O 0.2591(5) 0.6123(9) 0.1142(15) 0.023(4) Uiso 1 1 d . . .
O16T O 0.5184(5) 0.6156(9) 0.6694(16) 0.031(4) Uiso 1 1 d . . .
O17Z O 0.4085(5) 0.6935(9) 0.5316(15) 0.027(4) Uiso 1 1 d . . .
O17T O 0.4037(5) 0.7692(10) 0.7087(16) 0.032(5) Uiso 1 1 d . . .
O18T O 0.4136(6) 0.9685(10) 0.4576(18) 0.037(5) Uiso 1 1 d . . .
O19T O 0.4713(5) 0.9304(10) 0.0765(17) 0.033(5) Uiso 1 1 d . . .
O20T O 0.3532(6) 0.8040(10) 0.1704(17) 0.034(5) Uiso 1 1 d . . .
O20Z O 0.3775(5) 0.7370(9) 0.3372(16) 0.027(4) Uiso 1 1 d . . .
O23 O 0.1901(5) 0.5777(10) 0.4510(16) 0.029(4) Uiso 1 1 d . . .
O2Z3 O 0.4051(5) 0.7166(9) 0.1452(16) 0.030(4) Uiso 1 1 d . . .
O24 O 0.1564(5) 0.5054(9) 0.3183(16) 0.029(4) Uiso 1 1 d . . .
O25 O 0.1891(5) 0.5497(9) 0.1655(16) 0.029(4) Uiso 1 1 d . . .
O3Z1 O 0.2549(5) 0.5662(9) 0.5080(15) 0.023(4) Uiso 1 1 d . . .
O3Z2 O 0.3781(5) 0.5506(9) 0.1078(15) 0.026(4) Uiso 1 1 d . . .
O34 O 0.1834(5) 0.4408(8) 0.4767(14) 0.018(4) Uiso 1 1 d . . .
O4Z1 O 0.3404(5) 0.6770(9) 0.4980(16) 0.026(4) Uiso 1 1 d . . .
O4Z2 O 0.3433(5) 0.5768(9) 0.3863(15) 0.025(4) Uiso 1 1 d . . .
O45 O 0.1837(5) 0.4194(10) 0.1889(17) 0.032(5) Uiso 1 1 d . . .
O48 O 0.2102(5) 0.3540(9) 0.3467(15) 0.024(4) Uiso 1 1 d . . .
O56 O 0.2252(6) 0.5346(11) 0.0055(18) 0.039(5) Uiso 1 1 d . . .
O57 O 0.2163(7) 0.3950(12) 0.032(2) 0.048(6) Uiso 1 1 d . . .
O6Z2 O 0.3121(5) 0.5314(9) 0.0916(16) 0.029(4) Uiso 1 1 d . . .
O67 O 0.2793(6) 0.4483(11) -0.0185(19) 0.041(5) Uiso 1 1 d . . .
O78 O 0.2441(5) 0.3243(9) 0.1719(15) 0.026(4) Uiso 1 1 d . . .
O79 O 0.3053(6) 0.3756(11) 0.1273(18) 0.039(5) Uiso 1 1 d . . .
O89 O 0.2961(5) 0.2894(8) 0.2772(14) 0.020(4) Uiso 1 1 d . . .
O9Z2 O 0.3422(5) 0.4563(9) 0.2577(16) 0.029(4) Uiso 1 1 d . . .
O112 O 0.5025(5) 0.5846(10) 0.3262(17) 0.031(4) Uiso 1 1 d . . .
O116 O 0.4744(4) 0.6017(8) 0.5103(14) 0.020(4) Uiso 1 1 d . . .
O123 O 0.5371(5) 0.6462(9) 0.1770(15) 0.024(4) Uiso 1 1 d . . .
O124 O 0.5647(5) 0.7289(9) 0.3253(17) 0.030(4) Uiso 1 1 d . . .
O126 O 0.5311(5) 0.6630(9) 0.4687(15) 0.025(4) Uiso 1 1 d . . .
O134 O 0.5402(5) 0.7757(9) 0.1487(15) 0.024(4) Uiso 1 1 d . . .
O139 O 0.4766(5) 0.7883(10) 0.1035(17) 0.032(5) Uiso 1 1 d . . .
O145 O 0.5304(5) 0.8232(9) 0.4307(16) 0.027(4) Uiso 1 1 d . . .
O149 O 0.5042(5) 0.8645(9) 0.2465(16) 0.028(4) Uiso 1 1 d . . .
O156 O 0.5205(5) 0.7557(9) 0.6071(15) 0.024(4) Uiso 1 1 d . . .
O157 O 0.4649(5) 0.8260(9) 0.6372(16) 0.028(4) Uiso 1 1 d . . .
O158 O 0.4723(5) 0.8854(10) 0.4611(16) 0.030(4) Uiso 1 1 d . . .
O167 O 0.4610(5) 0.6957(9) 0.6597(16) 0.030(4) Uiso 1 1 d . . .
O178 O 0.4144(5) 0.8288(10) 0.5091(17) 0.031(4) Uiso 1 1 d . . .
O180 O 0.3896(5) 0.8677(9) 0.3227(16) 0.029(4) Uiso 1 1 d . . .
O189 O 0.4479(5) 0.9289(10) 0.2794(16) 0.031(5) Uiso 1 1 d . . .
O190 O 0.4178(5) 0.8524(9) 0.1383(15) 0.027(4) Uiso 1 1 d . . .
O310 O 0.2463(5) 0.4343(9) 0.5199(15) 0.025(4) Uiso 1 1 d . . .
O810 O 0.2643(5) 0.3159(9) 0.4529(16) 0.027(4) Uiso 1 1 d . . .
O910 O 0.3274(5) 0.3675(9) 0.4108(15) 0.025(4) Uiso 1 1 d . . .
K1 K 0.29381(18) 0.8225(3) 0.0738(6) 0.0351(15) Uani 1 1 d . . .
K2 K 0.50570(16) 0.5190(3) 0.1215(5) 0.0312(14) Uani 1 1 d . . .
K3 K 0.2513(2) 0.5951(4) 0.7411(6) 0.0422(17) Uani 1 1 d . . .
K4 K 0.3804(2) 0.4460(3) 0.4792(7) 0.0439(18) Uani 1 1 d . . .
K5 K 0.3143(2) 0.7981(4) 0.3948(7) 0.043(2) Uani 0.90 1 d P . .
K6 K 0.1972(2) 0.7732(4) 0.2824(7) 0.042(2) Uani 0.90 1 d P . .
K7 K 0.5874(2) 0.5840(4) 0.6301(9) 0.046(3) Uani 0.80 1 d P . .
K8 K 0.1459(3) 0.5903(5) 0.6635(9) 0.038(2) Uani 0.70 1 d P . .
K9 K 0.3970(3) 0.7617(4) -0.0637(7) 0.046(3) Uani 0.80 1 d P . .
K10 K 0.3856(3) 1.0916(5) 0.4369(10) 0.038(3) Uani 0.65 1 d P . .
K11 K 0.0689(3) 0.5266(5) 0.4554(9) 0.039(3) Uani 0.65 1 d P . .
K12 K 0.5383(3) 0.9959(6) 0.1337(11) 0.042(3) Uani 0.60 1 d P . .
O1W O 0.2702(6) 0.4537(11) 0.7643(19) 0.042(5) Uiso 1 1 d . . .
O2W O 0.0135(8) 0.5007(16) 0.345(3) 0.073(9) Uiso 1 1 d . . .
O3W O 0.5741(6) 0.5097(12) 0.1409(19) 0.045(6) Uiso 1 1 d . . .
O4W O 0.2914(8) 0.8930(14) 0.258(2) 0.063(8) Uiso 1 1 d . . .
O5W O 0.3283(7) 0.7104(12) -0.011(2) 0.051(6) Uiso 1 1 d . . .
O6W O 0.5933(8) 0.7321(14) 0.546(2) 0.062(8) Uiso 1 1 d . . .
O7W O 0.1129(8) 0.6387(14) 0.487(3) 0.065(8) Uiso 1 1 d . . .
O8W O 0.5781(8) 0.6202(15) 0.835(3) 0.069(8) Uiso 1 1 d . . .
O9W O 0.3312(7) 0.7834(13) 0.640(2) 0.055(7) Uiso 1 1 d . . .
O10W O 0.3959(11) 0.330(2) 0.599(3) 0.035(10) Uiso 0.50 1 d P . .
O11W O 0.2013(9) 0.7004(16) 0.050(3) 0.077(9) Uiso 1 1 d . . .
O12W O 0.1407(13) 0.841(2) 0.297(4) 0.051(13) Uiso 0.50 1 d P . .
O13W O 0.1866(9) 0.6196(17) 0.856(3) 0.082(10) Uiso 1 1 d . . .
O14W O 0.1161(12) 0.689(2) 0.789(4) 0.041(11) Uiso 0.50 1 d P . .
O15W O 0.6391(8) 0.5676(15) 0.478(2) 0.068(8) Uiso 1 1 d . . .
O16W O 0.1508(6) 0.4851(12) 0.794(2) 0.047(6) Uiso 1 1 d . . .
O17W O 0.4220(8) 1.0639(14) 0.242(2) 0.062(7) Uiso 1 1 d . . .
O18W O 0.4647(11) 0.755(2) -0.137(3) 0.032(9) Uiso 0.50 1 d P . .
O19W O 0.4511(8) 1.1174(15) 0.507(3) 0.071(8) Uiso 1 1 d . . .
O20W O 0.1198(7) 0.4632(12) 0.570(2) 0.052(6) Uiso 1 1 d . . .
O21W O 0.6071(8) 0.9578(15) 0.145(3) 0.070(8) Uiso 1 1 d . . .
O22W O 0.2955(9) 0.1917(17) 0.120(3) 0.081(10) Uiso 1 1 d . . .
O23W O 0.6594(11) 0.7313(19) 0.488(3) 0.102(12) Uiso 1 1 d . . .
O24W O 0.1312(9) 0.6941(17) 0.086(3) 0.087(10) Uiso 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
W1 0.0248(6) 0.0226(5) 0.0269(6) 0.0014(4) -0.0003(5) 0.0012(4)
W2 0.0236(6) 0.0263(5) 0.0312(6) 0.0008(5) 0.0006(5) 0.0009(4)
W3 0.0283(6) 0.0255(5) 0.0230(6) -0.0011(4) 0.0013(5) -0.0045(4)
W4 0.0258(6) 0.0271(5) 0.0260(6) -0.0015(5) -0.0005(5) -0.0049(4)
W5 0.0305(7) 0.0373(6) 0.0285(7) 0.0005(5) -0.0048(5) -0.0024(5)
W6 0.0318(7) 0.0317(6) 0.0242(6) 0.0005(5) -0.0025(5) 0.0000(5)
W7 0.0346(7) 0.0304(5) 0.0264(6) -0.0047(5) -0.0007(5) -0.0026(5)
W8 0.0285(6) 0.0223(5) 0.0272(6) -0.0014(4) -0.0008(5) -0.0023(4)
W9 0.0260(6) 0.0225(5) 0.0272(6) -0.0016(4) -0.0003(5) 0.0007(4)
W10 0.0290(6) 0.0239(5) 0.0227(6) 0.0010(4) -0.0027(5) -0.0027(4)
W11 0.0221(5) 0.0204(4) 0.0217(5) -0.0003(4) -0.0011(4) 0.0019(4)
W12 0.0210(5) 0.0256(5) 0.0318(6) -0.0031(5) 0.0006(5) 0.0018(4)
W13 0.0242(6) 0.0256(5) 0.0280(6) -0.0001(4) 0.0037(5) -0.0019(4)
W14 0.0237(6) 0.0254(5) 0.0390(7) -0.0023(5) 0.0013(5) -0.0034(4)
W15 0.0263(6) 0.0245(5) 0.0318(7) -0.0051(5) -0.0034(5) -0.0003(4)
W16 0.0261(6) 0.0242(5) 0.0263(6) -0.0034(4) -0.0050(5) 0.0029(4)
W17 0.0271(6) 0.0254(5) 0.0239(6) -0.0046(4) -0.0018(5) 0.0013(4)
W18 0.0293(6) 0.0223(5) 0.0318(6) -0.0026(5) -0.0021(5) 0.0021(4)
W19 0.0293(6) 0.0244(5) 0.0342(7) 0.0045(5) 0.0026(5) 0.0003(5)
W20 0.0241(6) 0.0225(5) 0.0277(6) -0.0001(4) -0.0015(5) 0.0020(4)
Si1 0.014(3) 0.017(3) 0.020(4) -0.001(3) 0.000(3) 0.006(3)
Si2 0.027(4) 0.013(3) 0.023(4) -0.002(3) -0.001(3) -0.003(3)
Zr1 0.0252(14) 0.0260(12) 0.0221(14) 0.0010(10) 0.0026(11) -0.0042(11)
Zr2 0.0198(13) 0.0204(11) 0.0199(13) 0.0016(9) 0.0001(10) -0.0019(10)
Zr3 0.0195(13) 0.0214(11) 0.0228(13) 0.0028(10) 0.0015(10) 0.0010(10)
Zr4 0.0198(13) 0.0244(12) 0.0218(13) -0.0031(10) -0.0030(11) 0.0017(10)
K1 0.033(4) 0.033(3) 0.039(4) 0.005(3) 0.001(3) -0.001(3)
K2 0.023(3) 0.038(3) 0.033(4) 0.001(3) 0.003(3) 0.006(3)
K3 0.056(5) 0.040(4) 0.030(4) 0.000(3) -0.004(3) -0.009(3)
K4 0.047(5) 0.035(3) 0.050(5) -0.006(3) -0.002(4) -0.008(3)
K5 0.057(6) 0.032(4) 0.040(5) -0.001(3) 0.011(4) 0.011(4)
K6 0.036(4) 0.030(4) 0.061(6) 0.007(4) -0.002(4) 0.006(3)
K7 0.022(4) 0.020(3) 0.097(9) 0.009(4) 0.007(5) 0.011(3)
K8 0.036(6) 0.036(5) 0.042(6) 0.007(4) 0.007(5) 0.013(4)
K9 0.066(7) 0.039(4) 0.032(5) 0.013(4) 0.015(5) 0.035(5)
K10 0.031(6) 0.024(4) 0.060(8) -0.009(4) -0.005(5) -0.004(4)
K11 0.031(6) 0.042(5) 0.043(6) 0.016(5) -0.009(5) 0.004(5)
K12 0.025(6) 0.046(6) 0.057(8) 0.016(6) 0.010(6) 0.003(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 O1T 1.69(2) . ?
W1 O1Z1 1.81(2) . ?
W1 O1Z2 1.840(19) . ?
W1 O16 1.982(19) . ?
W1 O12 2.019(19) . ?
W1 O1S1 2.295(18) . ?
W1 Zr2 3.359(3) . ?
W1 K5 3.772(9) . ?
W1 K6 3.780(8) . ?
W1 K1 4.022(7) . ?
W2 O2T 1.75(2) . ?
W2 O12 1.845(19) . ?
W2 O23 1.90(2) . ?
W2 O25 1.93(2) . ?
W2 O24 1.959(19) . ?
W2 O2S1 2.31(2) . ?
W2 K6 3.758(7) . ?
W3 O3T 1.715(19) . ?
W3 O3Z1 1.834(18) . ?
W3 O310 1.873(18) . ?
W3 O23 1.92(2) . ?
W3 O34 2.011(17) . ?
W3 O2S1 2.34(2) . ?
W3 K3 3.615(7) . ?
W3 K8 3.797(10) . ?
W3 K1 3.810(6) 4_545 ?
W4 O4T 1.71(2) . ?
W4 O48 1.861(18) . ?
W4 O34 1.899(18) . ?
W4 O24 1.905(19) . ?
W4 O45 1.93(2) . ?
W4 O2S1 2.39(2) . ?
W4 K1 3.802(7) 4_545 ?
W5 O5T 1.72(2) . ?
W5 O25 1.85(2) . ?
W5 O56 1.85(2) . ?
W5 O57 1.91(2) . ?
W5 O45 1.93(2) . ?
W5 O3S1 2.37(2) . ?
W6 O6T 1.71(2) . ?
W6 O6Z2 1.78(2) . ?
W6 O16 1.853(18) . ?
W6 O56 1.93(2) . ?
W6 O67 1.98(2) . ?
W6 O3S1 2.33(2) . ?
W6 K3 3.939(8) 1_554 ?
W7 O7T 1.76(2) . ?
W7 O57 1.88(3) . ?
W7 O67 1.90(2) . ?
W7 O78 1.912(19) . ?
W7 O79 1.96(2) . ?
W7 O3S1 2.358(19) . ?
W7 K5 3.974(8) 4_544 ?
W8 O8T 1.732(19) . ?
W8 O810 1.84(2) . ?
W8 O89 1.894(18) . ?
W8 O48 1.939(19) . ?
W8 O78 1.95(2) . ?
W8 O4S1 2.416(17) . ?
W8 K1 3.776(8) 4_545 ?
W9 O9T 1.727(19) . ?
W9 O9Z2 1.845(19) . ?
W9 O79 1.93(2) . ?
W9 O910 1.94(2) . ?
W9 O89 1.981(17) . ?
W9 O4S1 2.326(18) . ?
W9 K4 3.864(8) . ?
W9 K7 3.936(10) 2_664 ?
W10 O10T 1.739(19) . ?
W10 O10Z 1.776(19) . ?
W10 O910 1.905(19) . ?
W10 O310 1.947(19) . ?
W10 O810 2.072(19) . ?
W10 O4S1 2.312(19) . ?
W10 K4 3.648(8) . ?
W10 K1 3.875(7) 4_545 ?
W11 O11T 1.740(17) . ?
W11 O1Z4 1.828(19) . ?
W11 O11Z 1.840(17) . ?
W11 O112 2.01(2) . ?
W11 O116 2.059(18) . ?
W11 O1S2 2.251(17) . ?
W11 Zr4 3.439(3) . ?
W11 K2 3.769(7) 2_665 ?
W11 K2 3.905(7) . ?
W11 K4 3.956(8) . ?
W12 O12T 1.77(2) . ?
W12 O112 1.86(2) . ?
W12 O126 1.91(2) . ?
W12 O123 1.946(19) . ?
W12 O124 1.982(19) . ?
W12 O2S2 2.323(18) . ?
W12 K2 3.844(7) . ?
W13 O13T 1.70(2) . ?
W13 O13Z 1.778(18) . ?
W13 O139 1.94(2) . ?
W13 O123 1.959(18) . ?
W13 O134 1.971(18) . ?
W13 O2S2 2.352(19) . ?
W13 K2 3.745(6) . ?
W14 O14T 1.71(2) . ?
W14 O134 1.902(19) . ?
W14 O124 1.905(19) . ?
W14 O149 1.92(2) . ?
W14 O145 1.95(2) . ?
W14 O2S2 2.351(18) . ?
W14 K11 4.035(10) 3_565 ?
W15 O15T 1.72(2) . ?
W15 O145 1.88(2) . ?
W15 O158 1.87(2) . ?
W15 O157 1.90(2) . ?
W15 O156 1.915(18) . ?
W15 O3S2 2.365(18) . ?
W15 K12 3.863(12) 2_675 ?
W15 K11 3.991(12) 3_565 ?
W16 O16T 1.72(2) . ?
W16 O116 1.819(17) . ?
W16 O126 1.92(2) . ?
W16 O167 1.93(2) . ?
W16 O156 2.011(18) . ?
W16 O3S2 2.334(19) . ?
W16 K2 3.682(6) 2_665 ?
W16 K7 3.932(8) . ?
W17 O17T 1.71(2) . ?
W17 O17Z 1.787(19) . ?
W17 O178 1.92(2) . ?
W17 O167 1.93(2) . ?
W17 O157 1.99(2) . ?
W17 O3S2 2.41(2) . ?
W18 O18T 1.75(2) . ?
W18 O180 1.87(2) . ?
W18 O178 1.90(2) . ?
W18 O158 1.97(2) . ?
W18 O189 1.97(2) . ?
W18 O4S2 2.380(17) . ?
W18 K12 3.968(12) 2_675 ?
W19 O19T 1.74(2) . ?
W19 O190 1.87(2) . ?
W19 O189 1.92(2) . ?
W19 O139 1.91(2) . ?
W19 O149 1.92(2) . ?
W19 O4S2 2.416(18) . ?
W19 K12 3.925(12) . ?
W20 O20T 1.69(2) . ?
W20 O20Z 1.79(2) . ?
W20 O2Z3 1.82(2) . ?
W20 O180 2.034(19) . ?
W20 O190 2.060(19) . ?
W20 O4S2 2.354(18) . ?
W20 K5 3.728(9) . ?
W20 K9 3.802(9) . ?
Si1 O1S1 1.64(2) . ?
Si1 O3S1 1.64(2) . ?
Si1 O4S1 1.649(18) . ?
Si1 O2S1 1.67(2) . ?
Si2 O4S2 1.619(18) . ?
Si2 O3S2 1.61(2) . ?
Si2 O1S2 1.637(18) . ?
Si2 O2S2 1.66(2) . ?
Zr1 O4Z2 2.07(2) . ?
Zr1 O3Z1 2.054(19) . ?
Zr1 O1Z1 2.11(2) . ?
Zr1 O4Z1 2.154(19) . ?
Zr1 O2Z 2.17(3) . ?
Zr1 O10Z 2.210(19) . ?
Zr1 O1Z 2.38(2) . ?
Zr1 Zr4 3.416(4) . ?
Zr1 K3 3.924(8) . ?
Zr1 K5 4.141(8) . ?
Zr1 K4 4.273(8) . ?
Zr2 O1Z3 2.03(2) . ?
Zr2 O9Z2 2.059(19) . ?
Zr2 O1Z2 2.080(18) . ?
Zr2 O4Z2 2.10(2) . ?
Zr2 O6Z2 2.15(2) . ?
Zr2 O3Z2 2.15(2) . ?
Zr2 O1S1 2.39(2) . ?
Zr2 Zr4 3.376(4) . ?
Zr2 Zr3 3.503(4) . ?
Zr2 K7 4.204(8) 2_664 ?
Zr2 K4 4.257(9) . ?
Zr3 O1Z3 2.04(2) . ?
Zr3 O11Z 2.074(16) . ?
Zr3 O2Z3 2.122(19) . ?
Zr3 O13Z 2.138(18) . ?
Zr3 O3Z2 2.176(19) . ?
Zr3 O1ZA 2.301(19) . ?
Zr3 O3Z 2.321(19) . ?
Zr3 O1S2 2.666(19) . ?
Zr3 K2 3.884(7) . ?
Zr3 K7 3.919(8) 2_664 ?
Zr3 K9 4.143(8) . ?
Zr4 O1Z4 2.065(18) . ?
Zr4 O1Z3 2.08(2) . ?
Zr4 O4Z2 2.073(19) . ?
Zr4 O17Z 2.10(2) . ?
Zr4 O20Z 2.126(18) . ?
Zr4 O4Z1 2.14(2) . ?
Zr4 O1S2 2.554(19) . ?
Zr4 K4 3.957(7) . ?
Zr4 K5 4.128(8) . ?
O1Z K3 2.83(2) . ?
O1ZA K2 2.74(2) . ?
O1ZA K7 3.09(2) 2_664 ?
O1T K1 2.72(2) . ?
O1T K6 2.85(2) . ?
O1T K5 3.35(2) . ?
O2T K6 2.98(2) . ?
O2Z K3 2.95(3) . ?
O3T K3 2.68(2) . ?
O3T K8 2.74(2) . ?
O3Z K9 2.729(19) . ?
O4T K9 2.83(2) 4_545 ?
O5T K10 3.02(3) 4_544 ?
O6T K3 2.64(2) 1_554 ?
O7T K6 2.85(2) 4_544 ?
O7T K5 3.42(2) 4_544 ?
O8T K3 2.70(2) 4_544 ?
O9T K7 3.06(2) 2_664 ?
O10T K6 2.92(2) 4_545 ?
O10Z K4 3.02(2) . ?
O11Z K2 2.962(18) . ?
O11Z K7 3.129(18) 2_664 ?
O1Z1 K5 2.85(2) . ?
O11T K2 2.82(2) 2_665 ?
O12 K6 2.939(19) . ?
O13Z K2 3.046(18) . ?
O1Z4 K4 2.714(19) . ?
O14T K11 3.17(2) 3_565 ?
O15T K11 3.05(3) 3_565 ?
O15T K12 3.29(2) 2_675 ?
O16T K7 2.86(2) . ?
O16T K2 2.89(2) 2_665 ?
O17T K9 2.96(2) 1_556 ?
O18T K10 2.68(2) . ?
O18T K12 3.06(3) 2_675 ?
O19T K11 2.93(2) 4_554 ?
O19T K12 3.05(2) . ?
O20T K1 2.70(2) . ?
O20T K5 3.29(2) . ?
O20Z K5 2.89(2) . ?
O23 K8 3.27(2) . ?
O2Z3 K9 2.86(2) . ?
O3Z1 K3 3.07(2) . ?
O3Z2 K7 2.999(19) 2_664 ?
O34 K1 2.799(18) 4_545 ?
O4Z1 K5 2.93(2) . ?
O4Z2 K4 3.20(2) . ?
O48 K1 3.01(2) 4_545 ?
O57 K5 2.88(3) 4_544 ?
O9Z2 K4 3.25(2) . ?
O9Z2 K7 3.34(2) 2_664 ?
O112 K2 2.95(2) . ?
O116 K2 2.890(18) 2_665 ?
O123 K2 2.890(19) . ?
O145 K11 3.35(2) 3_565 ?
O149 K12 3.27(2) . ?
O158 K12 3.26(2) 2_675 ?
O180 K5 3.42(2) . ?
O190 K9 3.27(2) . ?
O310 K1 2.807(19) 4_545 ?
O810 K1 2.79(2) 4_545 ?
O910 K4 2.76(2) . ?
K1 O4W 2.76(3) . ?
K1 O810 2.79(2) 4_554 ?
K1 O34 2.798(18) 4_554 ?
K1 O5W 2.82(3) . ?
K1 O310 2.807(19) 4_554 ?
K1 O48 3.01(2) 4_554 ?
K1 W8 3.776(8) 4_554 ?
K1 W4 3.802(7) 4_554 ?
K1 W3 3.810(6) 4_554 ?
K1 W10 3.875(7) 4_554 ?
K2 O3W 2.74(3) . ?
K2 O11T 2.82(2) 2_664 ?
K2 O16T 2.89(2) 2_664 ?
K2 O116 2.890(18) 2_664 ?
K2 W16 3.682(6) 2_664 ?
K2 W11 3.768(7) 2_664 ?
K3 O6T 2.64(3) 1_556 ?
K3 O8T 2.70(2) 4 ?
K3 O1W 2.90(2) . ?
K3 O13W 3.01(4) . ?
K3 O22W 3.09(4) 4 ?
K3 W6 3.939(8) 1_556 ?
K4 O10W 2.82(4) . ?
K4 O8W 2.81(3) 2_664 ?
K4 O3W 2.90(3) 2_665 ?
K5 O4W 2.73(3) . ?
K5 O57 2.88(3) 4 ?
K5 O9W 3.26(3) . ?
K5 O7T 3.42(2) 4 ?
K6 O12W 2.63(5) . ?
K6 O7T 2.85(2) 4 ?
K6 O10T 2.92(2) 4_554 ?
K6 O23W 3.06(5) 3_465 ?
K6 O11W 3.33(4) . ?
K7 O8W 2.77(3) . ?
K7 O15W 2.86(3) . ?
K7 O3Z2 2.999(19) 2_665 ?
K7 O9T 3.06(2) 2_665 ?
K7 O1ZA 3.09(2) 2_665 ?
K7 O6W 3.12(3) . ?
K7 O11Z 3.129(18) 2_665 ?
K7 O9Z2 3.34(2) 2_665 ?
K7 Zr3 3.919(8) 2_665 ?
K7 W9 3.936(10) 2_665 ?
K8 O16W 2.68(3) . ?
K8 O7W 2.80(3) . ?
K8 O14W 2.80(5) . ?
K8 O17W 2.93(3) 4_545 ?
K8 O20W 2.97(3) . ?
K8 O13W 3.02(4) . ?
K8 O22W 3.12(4) 4 ?
K8 K10 3.752(17) 4_545 ?
K8 K11 4.267(16) . ?
K9 O18W 2.86(4) . ?
K9 O4T 2.83(2) 4_554 ?
K9 O17T 2.96(2) 1_554 ?
K9 O5W 2.99(3) . ?
K10 O14W 2.71(5) 4_554 ?
K10 O19W 2.80(4) . ?
K10 O24W 2.87(4) 4 ?
K10 O21W 2.88(4) 2_675 ?
K10 O17W 2.95(3) . ?
K10 O5T 3.02(3) 4 ?
K10 O13W 3.11(4) 4_554 ?
K10 O16W 3.15(3) 4_554 ?
K10 K8 3.752(17) 4_554 ?
K10 K12 4.318(17) 2_675 ?
K11 O2W 2.68(4) . ?
K11 O20W 2.80(3) . ?
K11 O7W 2.85(3) . ?
K11 O19T 2.93(2) 4_545 ?
K11 O15T 3.05(3) 3_465 ?
K11 O14T 3.17(2) 3_465 ?
K11 O145 3.35(2) 3_465 ?
K11 W15 3.991(12) 3_465 ?
K11 W14 4.035(10) 3_465 ?
K11 K12 4.361(19) 3_465 ?
K11 K12 4.886(18) 4_545 ?
K12 O19W 2.80(3) 2_674 ?
K12 O21W 2.84(3) . ?
K12 O2W 2.90(4) 3_565 ?
K12 O18T 3.06(3) 2_674 ?
K12 O158 3.26(2) 2_674 ?
K12 O15T 3.29(2) 2_674 ?
K12 W15 3.863(12) 2_674 ?
K12 W18 3.968(12) 2_674 ?
K12 K10 4.318(17) 2_674 ?
O2W K12 2.90(4) 3_465 ?
O3W K4 2.90(3) 2_664 ?
O8W K4 2.81(3) 2_665 ?
O13W K10 3.11(4) 4_545 ?
O14W K10 2.71(5) 4_545 ?
O16W K10 3.15(3) 4_545 ?
O17W K8 2.93(3) 4_554 ?
O19W K12 2.80(3) 2_675 ?
O21W K10 2.88(4) 2_674 ?
O22W K3 3.09(4) 4_544 ?
O22W K8 3.12(4) 4_544 ?
O23W K6 3.06(5) 3_565 ?
O24W K10 2.87(4) 4_544 ?
|
1101167.cif | #------------------------------------------------------------------------------
#$Date: 2018-09-12 23:03:46 +0300 (Wed, 12 Sep 2018) $
#$Revision: 210900 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/11/1101167.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101167
loop_
_publ_author_name
'Guiblin, Nicolas'
'Grebille, Dominique'
'Leligny, Henri'
'Martin, Christine'
_publ_section_title
;
Ca~3~Mn~2~O~7~
;
_journal_coden_ASTM ACSCEE
_journal_issue 1
_journal_name_full
;
Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first i3
_journal_page_last i5
_journal_paper_doi 10.1107/S0108270101018492
_journal_volume 58
_journal_year 2002
_chemical_formula_sum 'Ca3 Mn2 O7'
_chemical_formula_weight 342.1
_space_group_IT_number 36
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_Hall 'A -2 2a'
_symmetry_space_group_name_H-M 'A 21 a m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.2347
_cell_length_b 5.2421
_cell_length_c 19.4177
_cell_measurement_temperature 298
_cell_volume 532.8376
_exptl_crystal_density_diffrn 4.266
_cod_duplicate_entry 2012432
_cod_depositor_comments
;
Moving the _atom_site_adp_type data item from the _atom_site_aniso
loop to the _atom_site loop.
Antanas Vaitkus,
2017-01-10
;
_cod_database_code 1101167
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,-y,-z
3 x,y,-z
4 1/2+x,-y,z
5 x,1/2+y,1/2+z
6 1/2+x,1/2-y,1/2-z
7 x,1/2+y,1/2-z
8 1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
_atom_site_occupancy
Mn Mn 0.3033(7) 0.2507(3) 0.098160(10) Uani 0.0185(4) 8 1
Ca1 Ca 0.8276(8) 0.2505(5) 0 Uani 0.0383(10) 4 1
Ca2 Ca 0.7907(8) 0.2457(3) 0.18642(2) Uani 0.0386(8) 8 1
O1 O 0.3031(7) 0.2937(4) 0 Uani 0.051(5) 4 1
O2 O 0.0954(9) 0.9618(6) 0.08924(8) Uani 0.024(4) 8 1
O3 O 0.0221(9) 0.4649(6) 0.10545(9) Uani 0.041(5) 8 1
O4 O 0.3101(10) 0.2176(4) 0.19583(5) Uani 0.051(5) 8 1
loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Mn Mn 0.00362(9) 0.00376(10) 0.00390(6) 0.0004(3) 0.00067(11) 0.0001(2)
Ca1 Ca 0.0071(4) 0.0078(2) 0.00703(14) -0.0025(8) 0 0
Ca2 Ca 0.00889(18) 0.00776(19) 0.00520(8) -0.0017(6) 0.00032(16) 0.0007(3)
O1 O 0.0106(10) 0.0103(12) 0.0045(4) 0.0011(16) 0 0
O2 O 0.0037(8) 0.0049(9) 0.0103(6) -0.0017(5) 0.0010(6) -0.0019(6)
O3 O 0.0066(9) 0.0084(11) 0.0121(6) 0.0028(6) 0.0013(8) -0.0007(8)
O4 O 0.0093(7) 0.0104(11) 0.0044(4) -0.0003(12) 0.0011(9) 0.0007(3)
|
1101168.cif | #------------------------------------------------------------------------------
#$Date: 2017-10-13 02:32:00 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201954 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/11/1101168.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101168
_publ_section_title St210499->St100gnn
_chemical_formula_sum 'Al2 O3'
_chemical_name_common 'eta- Al-oxid_fit2gnn'
_symmetry_cell_setting cubic
_symmetry_space_group_name_H-M 'F d -3 m'
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_cell_formula_units_Z 1
_cell_length_a 7.932(4)
_cell_length_b 7.932
_cell_length_c 7.932
_cod_database_code 1101168
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
O O2- 1 0.376(2) 0.376 0.376 0.0(3)
Al1 Al3+ 0.51(8) .25 .25 .25 2.0(3)
Al2 Al3+ 0.04(3) 0.24(2) 0 0 -5.0(5)
Al3 Al3+ 0.4(4) .625 .625 .625 -2.0(2)
Al4 Al3+ 0.31(4) .125 .125 .125 0.0(1)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 8164808
|
1101169.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/11/1101169.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101169
loop_
_publ_author_name
'Jung-Ho Son'
'Young-Uk Kwon'
_publ_section_title
;
Crystal Engineering through Face Interactions between Tetrahedral and
Octahedral Building Blocks: Crystal Structure of
[\e-Al13O4(OH)24(H2O)12]2[V2W4O19]3(OH)2.27H2O
;
_journal_name_full 'Inorganic Chemistry'
_journal_page_first 1929
_journal_page_last 1932
_journal_paper_doi 10.1021/ic035278h
_journal_volume 43
_journal_year 2004
_chemical_formula_moiety '[e-Al13O4(OH)24(H2O)12]2[V2W4O19]3(OH)2.27H2O'
_chemical_formula_sum 'Al13 O82.1 V3 W5.98'
_chemical_formula_weight 2915.89
_chemical_name_common (Al13)2(V2W4)3
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_cell_angle_alpha 90.00
_cell_angle_beta 104.526(14)
_cell_angle_gamma 90.00
_cell_formula_units_Z 8
_cell_length_a 44.567(10)
_cell_length_b 25.766(7)
_cell_length_c 20.626(5)
_cell_measurement_temperature 293(2)
_cell_volume 22928(9)
_diffrn_ambient_temperature 293(2)
_exptl_crystal_density_diffrn 1.689
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
;
_cod_original_sg_symbol_H-M 'C 2/c'
_cod_original_formula_sum 'Al13 O82.10 V3 W5.98'
_cod_database_code 1101169
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
V1 V 0.049248(18) 0.91783(4) 0.31796(4) 0.0359(3) Uani 0.309(12) 1 d P . .
V2 V -0.01370(2) 0.85460(4) 0.31579(4) 0.0390(3) Uani 0.255(12) 1 d P . .
V3 V -0.01405(2) 0.98232(4) 0.31405(5) 0.0354(4) Uani 0.435(12) 1 d P . .
W1 W 0.049248(18) 0.91783(4) 0.31796(4) 0.0359(3) Uani 0.683(5) 1 d P . .
W2 W -0.01370(2) 0.85460(4) 0.31579(4) 0.0390(3) Uani 0.737(5) 1 d P . .
W3 W -0.01405(2) 0.98232(4) 0.31405(5) 0.0354(4) Uani 0.552(5) 1 d P . .
V4 V 0.19991(2) 0.16652(3) 0.18381(4) 0.0484(4) Uani 0.162(14) 1 d P . .
V5 V 0.23544(2) 0.10244(3) 0.31753(4) 0.0437(4) Uani 0.175(13) 1 d P . .
V6 V 0.26333(2) 0.10179(3) 0.18545(4) 0.0459(4) Uani 0.229(13) 1 d P . .
V7 V 0.26383(4) 0.22705(5) 0.18737(7) 0.0470(6) Uani 0.648(14) 1 d P . .
V8 V 0.23567(3) 0.22887(4) 0.31545(6) 0.0438(5) Uani 0.543(13) 1 d P . .
V9 V 0.29932(2) 0.16380(3) 0.31946(5) 0.0473(4) Uani 0.244(14) 1 d P . .
W4 W 0.19991(2) 0.16652(3) 0.18381(4) 0.0484(4) Uani 0.835(5) 1 d P . .
W5 W 0.23544(2) 0.10244(3) 0.31753(4) 0.0437(4) Uani 0.826(5) 1 d P . .
W6 W 0.26333(2) 0.10179(3) 0.18545(4) 0.0459(4) Uani 0.768(5) 1 d P . .
W7 W 0.26383(4) 0.22705(5) 0.18737(7) 0.0470(6) Uani 0.352(5) 1 d P . .
W8 W 0.23567(3) 0.22887(4) 0.31545(6) 0.0438(5) Uani 0.463(5) 1 d P . .
W9 W 0.29932(2) 0.16380(3) 0.31946(5) 0.0473(4) Uani 0.761(5) 1 d P . .
O1 O 0.0852(2) 0.9202(4) 0.3670(5) 0.048(3) Uani 1 1 d . . .
O2 O -0.0241(3) 0.8118(5) 0.3641(6) 0.058(3) Uani 1 1 d . . .
O3 O -0.0239(2) 1.0267(4) 0.3621(6) 0.049(3) Uani 1 1 d . . .
O4 O 0.0515(2) 0.8671(4) 0.2506(5) 0.039(3) Uani 1 1 d . . .
O5 O 0.0283(2) 0.8681(4) 0.3587(5) 0.041(3) Uani 1 1 d . . .
O6 O 0.0290(2) 0.9694(4) 0.3597(5) 0.038(3) Uani 1 1 d . . .
O7 O 0.0519(2) 0.9702(4) 0.2522(5) 0.040(3) Uani 1 1 d . . .
O8 O 0.0000 0.8157(6) 0.2500 0.045(4) Uani 1 2 d S . .
O9 O -0.0231(2) 0.9178(4) 0.3562(5) 0.043(3) Uani 1 1 d . . .
O10 O 0.0000 1.0203(5) 0.2500 0.037(4) Uani 1 2 d S . .
O11 O 0.0000 0.9181(5) 0.2500 0.025(3) Uani 1 2 d S . .
O21 O 0.1638(3) 0.1656(5) 0.1344(7) 0.076(4) Uani 1 1 d . . .
O22 O 0.2247(3) 0.0569(4) 0.3658(5) 0.055(3) Uani 1 1 d . . .
O23 O 0.2726(3) 0.0553(4) 0.1401(6) 0.064(4) Uani 1 1 d . . .
O24 O 0.2736(3) 0.2713(5) 0.1392(6) 0.073(4) Uani 1 1 d . . .
O25 O 0.2267(3) 0.2740(5) 0.3649(6) 0.061(4) Uani 1 1 d . . .
O26 O 0.3349(3) 0.1641(4) 0.3706(6) 0.065(4) Uani 1 1 d . . .
O27 O 0.1977(2) 0.1141(4) 0.2500(5) 0.046(3) Uani 1 1 d . . .
O28 O 0.2200(3) 0.1124(4) 0.1438(5) 0.051(3) Uani 1 1 d . . .
O29 O 0.2207(3) 0.2156(4) 0.1440(5) 0.057(3) Uani 1 1 d . . .
O30 O 0.1985(2) 0.2171(4) 0.2504(6) 0.051(3) Uani 1 1 d . . .
O31 O 0.2486(3) 0.0618(4) 0.2512(5) 0.048(3) Uani 1 1 d . . .
O32 O 0.2725(3) 0.1637(4) 0.1461(6) 0.061(4) Uani 1 1 d . . .
O33 O 0.2505(3) 0.2672(4) 0.2523(5) 0.050(3) Uani 1 1 d . . .
O34 O 0.2277(3) 0.1654(4) 0.3593(5) 0.049(3) Uani 1 1 d . . .
O35 O 0.2778(3) 0.1138(4) 0.3603(5) 0.055(3) Uani 1 1 d . . .
O36 O 0.3011(3) 0.1123(4) 0.2541(6) 0.057(3) Uani 1 1 d . . .
O37 O 0.3019(2) 0.2144(4) 0.2541(5) 0.048(3) Uani 1 1 d . . .
O38 O 0.2786(2) 0.2155(4) 0.3600(5) 0.044(3) Uani 1 1 d . . .
O39 O 0.2497(2) 0.1640(4) 0.2537(5) 0.034(2) Uani 1 1 d . . .
Al1 Al 0.14289(10) 1.02848(17) 0.0392(2) 0.0281(10) Uani 1 1 d . . .
Al2 Al 0.08607(10) 0.97101(17) 0.0362(2) 0.0299(11) Uani 1 1 d . . .
Al3 Al 0.11871(10) 1.02652(16) 0.1588(2) 0.0268(10) Uani 1 1 d . . .
Al4 Al 0.19886(10) 0.97222(17) 0.0376(2) 0.0277(10) Uani 1 1 d . . .
Al5 Al 0.08603(10) 0.86025(17) 0.0332(2) 0.0296(11) Uani 1 1 d . . .
Al6 Al 0.15063(10) 0.96831(17) 0.2748(2) 0.0280(10) Uani 1 1 d . . .
Al7 Al 0.19787(10) 0.85916(17) 0.0339(2) 0.0284(10) Uani 1 1 d . . .
Al8 Al 0.14200(10) 0.80419(17) 0.0316(2) 0.0299(11) Uani 1 1 d . . .
Al9 Al 0.11795(10) 0.80179(16) 0.1517(2) 0.0299(11) Uani 1 1 d . . .
Al10 Al 0.14964(10) 0.85541(17) 0.2701(2) 0.0276(10) Uani 1 1 d . . .
Al11 Al 0.20683(9) 0.91210(17) 0.2726(2) 0.0264(9) Uani 1 1 d . . .
Al12 Al 0.23085(9) 0.91368(18) 0.1565(2) 0.0286(9) Uani 1 1 d . . .
Al13 Al 0.15251(9) 0.91420(17) 0.12527(19) 0.0235(9) Uani 1 1 d . . .
O41 O 0.1470(2) 1.0867(4) -0.0170(5) 0.037(2) Uani 1 1 d . . .
O42 O 0.0446(2) 0.9823(4) -0.0201(5) 0.033(2) Uani 1 1 d . . .
O43 O 0.1044(2) 1.0843(4) 0.2049(5) 0.039(2) Uani 1 1 d . . .
O44 O 0.2157(2) 1.0178(4) -0.0188(5) 0.039(3) Uani 1 1 d . . .
O45 O 0.0442(2) 0.8516(4) -0.0250(5) 0.045(3) Uani 1 1 d . . .
O46 O 0.1419(2) 1.0145(3) 0.3451(5) 0.038(3) Uani 1 1 d . . .
O47 O 0.2146(2) 0.8123(4) -0.0231(5) 0.038(3) Uani 1 1 d . . .
O48 O 0.1482(2) 0.7471(4) -0.0262(5) 0.044(3) Uani 1 1 d . . .
O49 O 0.1031(2) 0.7425(4) 0.1934(5) 0.053(3) Uani 1 1 d . . .
O50 O 0.1411(2) 0.8060(4) 0.3343(5) 0.046(3) Uani 1 1 d . . .
O51 O 0.2468(2) 0.9115(4) 0.3399(5) 0.048(3) Uani 1 1 d . . .
O52 O 0.2754(2) 0.9127(4) 0.2017(5) 0.044(3) Uani 1 1 d . . .
O53 O 0.1017(2) 1.0221(4) -0.0100(5) 0.029(2) Uani 1 1 d . . .
O54 O 0.0799(2) 1.0196(4) 0.1003(5) 0.033(2) Uani 1 1 d . . .
O55 O 0.1320(2) 1.0707(3) 0.1021(4) 0.029(2) Uani 1 1 d . . .
O56 O 0.1572(2) 0.9792(3) -0.0151(5) 0.027(2) Uani 1 1 d . . .
O57 O 0.0953(2) 0.9176(4) -0.0153(4) 0.030(2) Uani 1 1 d . . .
O58 O 0.0730(2) 0.9147(4) 0.0771(4) 0.030(2) Uani 1 1 d . . .
O59 O 0.1110(2) 0.9783(4) 0.2210(4) 0.030(2) Uani 1 1 d . . .
O60 O 0.1566(2) 1.0234(3) 0.2216(5) 0.028(2) Uani 1 1 d . . .
O61 O 0.1846(2) 1.0275(4) 0.0802(5) 0.034(3) Uani 1 1 d . . .
O62 O 0.2070(2) 0.9160(4) -0.0120(5) 0.035(2) Uani 1 1 d . . .
O63 O 0.1571(2) 0.8552(4) -0.0174(5) 0.030(2) Uani 1 1 d . . .
O64 O 0.1012(2) 0.8111(4) -0.0178(5) 0.037(3) Uani 1 1 d . . .
O65 O 0.0795(2) 0.8106(4) 0.0921(5) 0.030(2) Uani 1 1 d . . .
O66 O 0.1101(2) 0.8475(4) 0.2134(5) 0.032(2) Uani 1 1 d . . .
O67 O 0.1398(2) 0.9107(4) 0.3176(4) 0.030(2) Uani 1 1 d . . .
O68 O 0.1918(2) 0.9626(3) 0.3191(4) 0.027(2) Uani 1 1 d . . .
O69 O 0.2215(2) 0.9582(3) 0.2194(4) 0.027(2) Uani 1 1 d . . .
O70 O 0.2370(2) 0.9657(4) 0.1004(5) 0.033(2) Uani 1 1 d . . .
O71 O 0.2360(2) 0.8622(4) 0.0961(5) 0.034(2) Uani 1 1 d . . .
O72 O 0.1838(2) 0.8045(3) 0.0759(5) 0.031(2) Uani 1 1 d . . .
O73 O 0.1313(2) 0.7579(4) 0.0919(5) 0.033(2) Uani 1 1 d . . .
O74 O 0.1564(2) 0.8026(3) 0.2132(5) 0.029(2) Uani 1 1 d . . .
O75 O 0.1919(2) 0.8589(3) 0.3174(4) 0.028(2) Uani 1 1 d . . .
O76 O 0.2208(2) 0.8671(3) 0.2159(5) 0.029(2) Uani 1 1 d . . .
O77 O 0.1298(2) 0.9736(3) 0.0953(4) 0.025(2) Uani 1 1 d . . .
O78 O 0.18742(18) 0.9145(3) 0.0938(4) 0.025(2) Uani 1 1 d . . .
O79 O 0.1292(2) 0.8568(3) 0.0917(4) 0.025(2) Uani 1 1 d . . .
O80 O 0.16281(19) 0.9124(3) 0.2170(4) 0.024(2) Uani 1 1 d . . .
OW1 O -0.0023(3) 0.0855(5) -0.0066(6) 0.066(5) Uani 1.00(3) 1 d . . .
OW2 O 0.2065(3) 0.2885(5) 0.5033(6) 0.078(6) Uani 1.00(3) 1 d . . .
OW3 O 0.1981(3) 0.1133(4) 0.9503(5) 0.049(4) Uani 1.00(3) 1 d . . .
OW4 O 0.0747(6) 0.2245(7) 0.8169(12) 0.168(15) Uani 0.84(4) 1 d P . .
OW5 O 0.0591(3) 0.1146(5) 0.0255(8) 0.089(7) Uani 0.95(3) 1 d P . .
OW6 O 0.0836(4) 0.0581(7) 0.3395(9) 0.121(10) Uani 0.93(4) 1 d P . .
OW7 O 0.2176(4) 0.3919(5) 0.4719(9) 0.116(9) Uani 0.99(4) 1 d P . .
OW8 O 0.1511(5) 0.1285(8) 0.3301(9) 0.145(11) Uani 1.00(4) 1 d . . .
OW9 O 0.2309(7) 0.1981(9) 0.0058(8) 0.228(19) Uani 0.98(4) 1 d P . .
OW10 O 0.1128(8) 0.1732(10) 0.9735(15) 0.15(2) Uani 0.60(3) 1 d P . .
OW11 O 0.2079(6) 0.4867(9) 0.1770(16) 0.154(17) Uani 0.69(4) 1 d P . .
OW12 O 0.2259(5) 0.5151(15) 0.5267(15) 0.20(2) Uani 0.72(4) 1 d P . .
OW13 O 0.0628(8) 0.2707(9) 0.3157(11) 0.070(14) Uani 0.41(3) 1 d P . .
OW14 O 0.0866(13) 0.4024(16) 0.192(3) 0.05(3) Uani 0.18(3) 1 d P . .
OW15 O 0.1294(9) 0.3421(16) 0.318(2) 0.013(14) Uani 0.19(2) 1 d P . .
OW16 O 0.0640(10) 0.3973(16) 0.317(2) 0.002(15) Uani 0.16(2) 1 d P . .
OW17 O 0.0263(18) 0.322(3) 0.194(3) 0.60(7) Uani 1.00(11) 1 d . . .
OW18 O -0.0128(18) 0.506(3) 0.322(5) 0.10(5) Uani 0.17(3) 1 d P . .
OW19 O 0.042(3) 0.397(8) 0.322(4) 1.0(3) Uani 0.31(5) 1 d P . .
OW20 O 0.0058(17) 0.368(2) 0.177(5) 0.23(6) Uani 0.31(8) 1 d P . .
OW21 O 0.0909(9) 0.2744(16) 0.181(2) 0.004(15) Uani 0.15(2) 1 d P . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
V1 0.0229(5) 0.0565(6) 0.0276(5) -0.0041(5) 0.0050(3) 0.0009(5)
V2 0.0335(6) 0.0530(6) 0.0335(6) 0.0059(4) 0.0140(4) 0.0043(4)
V3 0.0248(6) 0.0520(7) 0.0311(7) -0.0041(5) 0.0102(5) 0.0001(5)
W1 0.0229(5) 0.0565(6) 0.0276(5) -0.0041(5) 0.0050(3) 0.0009(5)
W2 0.0335(6) 0.0530(6) 0.0335(6) 0.0059(4) 0.0140(4) 0.0043(4)
W3 0.0248(6) 0.0520(7) 0.0311(7) -0.0041(5) 0.0102(5) 0.0001(5)
V4 0.0603(7) 0.0383(6) 0.0434(6) -0.0042(4) 0.0070(5) -0.0175(4)
V5 0.0635(7) 0.0366(5) 0.0354(5) -0.0047(4) 0.0208(5) -0.0160(4)
V6 0.0596(7) 0.0429(6) 0.0410(6) -0.0160(4) 0.0235(5) -0.0237(4)
V7 0.0729(13) 0.0388(9) 0.0321(9) -0.0059(6) 0.0182(8) -0.0331(8)
V8 0.0614(10) 0.0347(8) 0.0379(8) -0.0090(6) 0.0171(7) -0.0189(6)
V9 0.0533(7) 0.0429(6) 0.0458(7) -0.0126(4) 0.0129(5) -0.0171(4)
W4 0.0603(7) 0.0383(6) 0.0434(6) -0.0042(4) 0.0070(5) -0.0175(4)
W5 0.0635(7) 0.0366(5) 0.0354(5) -0.0047(4) 0.0208(5) -0.0160(4)
W6 0.0596(7) 0.0429(6) 0.0410(6) -0.0160(4) 0.0235(5) -0.0237(4)
W7 0.0729(13) 0.0388(9) 0.0321(9) -0.0059(6) 0.0182(8) -0.0331(8)
W8 0.0614(10) 0.0347(8) 0.0379(8) -0.0090(6) 0.0171(7) -0.0189(6)
W9 0.0533(7) 0.0429(6) 0.0458(7) -0.0126(4) 0.0129(5) -0.0171(4)
O1 0.025(6) 0.074(8) 0.042(7) -0.013(6) 0.006(5) 0.001(6)
O2 0.044(8) 0.077(9) 0.060(8) 0.010(7) 0.024(7) 0.014(7)
O3 0.034(7) 0.068(8) 0.048(8) -0.005(6) 0.015(6) -0.001(6)
O4 0.021(6) 0.057(7) 0.039(7) 0.005(5) 0.009(5) 0.001(5)
O5 0.031(6) 0.059(7) 0.033(7) -0.002(6) 0.007(5) 0.000(5)
O6 0.028(6) 0.057(7) 0.028(6) -0.004(5) 0.008(5) -0.007(5)
O7 0.029(6) 0.060(7) 0.033(7) -0.002(5) 0.013(5) 0.005(5)
O8 0.037(10) 0.042(9) 0.055(11) 0.000 0.010(8) 0.000
O9 0.029(6) 0.071(8) 0.032(6) 0.003(6) 0.012(5) 0.000(6)
O10 0.029(9) 0.047(9) 0.029(9) 0.000 -0.002(7) 0.000
O11 0.021(7) 0.035(8) 0.021(7) 0.000 0.006(5) 0.000
O21 0.088(11) 0.049(8) 0.080(11) -0.009(7) -0.001(9) -0.023(7)
O22 0.090(10) 0.044(7) 0.036(7) -0.006(6) 0.026(7) -0.028(7)
O23 0.072(9) 0.053(8) 0.083(10) -0.025(7) 0.047(8) -0.025(7)
O24 0.118(12) 0.058(8) 0.049(8) -0.018(7) 0.032(8) -0.054(8)
O25 0.071(9) 0.063(8) 0.050(8) -0.009(7) 0.015(7) -0.028(7)
O26 0.066(9) 0.062(9) 0.060(9) -0.025(7) 0.003(7) -0.027(7)
O27 0.047(7) 0.045(7) 0.045(7) -0.010(6) 0.013(6) -0.018(6)
O28 0.072(9) 0.052(7) 0.033(7) -0.004(6) 0.020(6) -0.026(6)
O29 0.081(9) 0.047(7) 0.035(7) -0.004(6) 0.000(6) -0.022(7)
O30 0.045(7) 0.035(7) 0.072(9) 0.001(6) 0.013(6) -0.013(5)
O31 0.059(8) 0.034(6) 0.048(7) -0.004(6) 0.005(6) -0.012(6)
O32 0.074(9) 0.064(9) 0.049(8) -0.016(6) 0.022(7) -0.039(7)
O33 0.071(9) 0.039(6) 0.040(7) -0.005(6) 0.015(6) -0.028(6)
O34 0.075(9) 0.046(7) 0.029(7) -0.015(5) 0.019(6) -0.021(6)
O35 0.085(10) 0.043(7) 0.041(7) -0.018(6) 0.020(7) -0.022(7)
O36 0.054(8) 0.062(8) 0.063(8) -0.024(7) 0.028(7) -0.027(6)
O37 0.057(8) 0.046(7) 0.046(7) -0.006(6) 0.020(6) -0.031(6)
O38 0.055(8) 0.041(7) 0.042(7) 0.003(5) 0.022(6) -0.012(6)
O39 0.050(6) 0.031(5) 0.029(6) -0.002(4) 0.024(5) -0.021(5)
Al1 0.029(3) 0.031(3) 0.024(3) 0.004(2) 0.006(2) 0.000(2)
Al2 0.029(3) 0.033(3) 0.026(3) 0.002(2) 0.005(2) 0.003(2)
Al3 0.026(2) 0.028(2) 0.028(3) 0.003(2) 0.008(2) 0.0043(19)
Al4 0.030(3) 0.028(2) 0.026(3) 0.001(2) 0.010(2) 0.001(2)
Al5 0.027(3) 0.031(3) 0.030(3) -0.006(2) 0.006(2) -0.004(2)
Al6 0.028(3) 0.032(3) 0.026(3) -0.002(2) 0.010(2) 0.002(2)
Al7 0.029(3) 0.030(3) 0.028(3) -0.002(2) 0.011(2) 0.001(2)
Al8 0.030(3) 0.028(3) 0.031(3) -0.005(2) 0.007(2) -0.001(2)
Al9 0.030(3) 0.025(2) 0.035(3) -0.002(2) 0.010(2) -0.002(2)
Al10 0.029(3) 0.030(2) 0.024(2) 0.004(2) 0.006(2) 0.001(2)
Al11 0.027(2) 0.028(2) 0.023(2) 0.001(2) 0.0055(18) 0.002(2)
Al12 0.026(2) 0.031(2) 0.030(2) -0.001(2) 0.0086(18) 0.002(2)
Al13 0.024(2) 0.024(2) 0.023(2) 0.002(2) 0.0070(17) 0.002(2)
O41 0.039(6) 0.035(6) 0.040(6) 0.012(5) 0.016(5) 0.001(5)
O42 0.015(5) 0.042(6) 0.036(6) 0.005(5) -0.002(5) 0.004(4)
O43 0.049(6) 0.029(5) 0.038(6) -0.006(5) 0.011(5) 0.007(5)
O44 0.053(7) 0.031(6) 0.036(7) 0.003(5) 0.018(6) -0.001(5)
O45 0.036(7) 0.054(7) 0.044(7) -0.009(6) 0.006(6) -0.005(6)
O46 0.058(7) 0.019(5) 0.036(6) -0.003(5) 0.011(6) 0.006(5)
O47 0.040(7) 0.045(7) 0.034(6) -0.010(5) 0.017(5) 0.008(5)
O48 0.058(7) 0.035(6) 0.043(7) -0.017(5) 0.020(6) -0.003(6)
O49 0.056(8) 0.056(8) 0.046(7) 0.012(6) 0.015(6) -0.021(6)
O50 0.054(8) 0.040(7) 0.050(7) 0.009(6) 0.023(6) -0.002(6)
O51 0.030(6) 0.063(8) 0.046(7) -0.003(6) 0.002(5) 0.002(6)
O52 0.026(5) 0.054(7) 0.048(7) 0.007(6) 0.003(5) 0.001(6)
O53 0.027(6) 0.033(6) 0.024(6) 0.004(5) 0.000(5) 0.000(4)
O54 0.039(6) 0.034(6) 0.027(6) 0.000(5) 0.012(5) -0.004(5)
O55 0.031(6) 0.031(6) 0.027(5) 0.002(4) 0.009(4) 0.004(4)
O56 0.026(6) 0.026(5) 0.029(6) 0.002(4) 0.008(5) 0.004(4)
O57 0.029(5) 0.031(5) 0.029(5) 0.001(5) 0.004(4) 0.004(5)
O58 0.032(5) 0.031(5) 0.025(5) -0.004(5) 0.003(4) -0.003(5)
O59 0.031(6) 0.036(6) 0.022(6) -0.002(4) 0.004(5) 0.006(5)
O60 0.027(6) 0.025(5) 0.031(6) -0.002(4) 0.003(5) -0.005(4)
O61 0.031(6) 0.039(6) 0.034(6) -0.004(5) 0.013(5) -0.004(5)
O62 0.042(6) 0.033(6) 0.034(6) -0.005(5) 0.016(5) 0.000(5)
O63 0.032(6) 0.032(6) 0.027(6) -0.009(5) 0.007(5) 0.002(5)
O64 0.033(6) 0.038(6) 0.038(7) -0.007(5) 0.007(5) -0.003(5)
O65 0.031(6) 0.027(5) 0.032(6) 0.000(5) 0.006(5) 0.005(5)
O66 0.025(6) 0.042(6) 0.030(6) -0.005(5) 0.009(5) -0.005(5)
O67 0.035(5) 0.032(6) 0.023(5) 0.003(5) 0.010(4) 0.001(5)
O68 0.027(6) 0.029(6) 0.026(6) -0.002(4) 0.008(4) -0.001(4)
O69 0.026(6) 0.032(6) 0.023(6) -0.003(4) 0.005(4) 0.001(4)
O70 0.031(6) 0.034(6) 0.036(6) 0.006(5) 0.011(5) 0.008(5)
O71 0.032(6) 0.039(6) 0.033(6) -0.006(5) 0.011(5) -0.007(5)
O72 0.038(6) 0.026(6) 0.030(6) -0.009(5) 0.010(5) -0.006(5)
O73 0.043(6) 0.030(6) 0.030(6) 0.001(5) 0.014(5) 0.002(5)
O74 0.031(6) 0.023(5) 0.031(6) 0.000(4) 0.003(5) 0.003(4)
O75 0.035(6) 0.029(5) 0.020(5) -0.002(4) 0.005(4) 0.000(4)
O76 0.034(6) 0.024(5) 0.034(6) 0.002(4) 0.017(5) 0.002(4)
O77 0.023(5) 0.030(5) 0.022(5) 0.003(4) 0.007(4) 0.003(4)
O78 0.024(5) 0.026(5) 0.027(5) 0.002(5) 0.009(4) 0.004(5)
O79 0.027(5) 0.023(5) 0.026(6) -0.001(4) 0.004(4) -0.004(4)
O80 0.028(5) 0.024(5) 0.019(5) 0.000(4) 0.007(4) -0.005(4)
OW1 0.055(8) 0.075(10) 0.068(9) 0.005(8) 0.015(7) -0.003(7)
OW2 0.093(12) 0.073(11) 0.073(11) -0.008(8) 0.028(9) -0.019(8)
OW3 0.062(9) 0.053(8) 0.035(7) 0.003(6) 0.021(6) 0.009(6)
OW4 0.21(3) 0.081(16) 0.21(3) -0.109(17) 0.06(2) -0.043(16)
OW5 0.066(11) 0.057(10) 0.132(16) 0.009(9) 0.005(10) 0.005(8)
OW6 0.098(15) 0.143(19) 0.122(18) -0.009(13) 0.027(12) -0.041(12)
OW7 0.108(14) 0.075(12) 0.20(2) 0.060(12) 0.104(14) 0.034(9)
OW8 0.17(2) 0.15(2) 0.113(17) -0.006(14) 0.031(14) 0.014(15)
OW9 0.41(4) 0.22(3) 0.030(11) -0.015(13) 0.013(16) -0.21(3)
OW10 0.24(4) 0.08(2) 0.12(3) -0.003(18) 0.00(3) 0.11(2)
OW11 0.10(2) 0.074(19) 0.25(4) -0.04(2) -0.04(2) 0.013(15)
OW12 0.041(16) 0.38(5) 0.18(3) 0.05(3) 0.051(18) 0.06(2)
OW13 0.14(3) 0.029(17) 0.010(15) 0.029(12) -0.030(16) -0.005(17)
OW14 0.06(4) 0.00(3) 0.05(4) 0.03(2) -0.05(3) -0.03(2)
OW15 0.00(2) 0.03(3) 0.01(2) 0.03(2) -0.009(17) 0.004(18)
OW16 0.00(3) 0.00(2) 0.00(3) 0.009(18) -0.011(18) -0.016(18)
OW17 0.61(12) 0.53(13) 0.54(11) -0.24(9) -0.06(8) 0.01(10)
OW18 0.07(6) 0.04(5) 0.20(12) -0.03(6) 0.07(7) -0.04(4)
OW19 0.62(18) 2.0(5) 0.23(9) -0.7(2) -0.40(11) 1.1(3)
OW20 0.13(7) 0.05(5) 0.43(13) 0.02(5) -0.06(7) 0.05(4)
OW21 0.00(2) 0.00(2) 0.00(3) -0.006(18) -0.022(18) -0.025(18)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
V1 O1 1.667(10) . ?
V1 O5 1.900(10) . ?
V1 O6 1.926(10) . ?
V1 O4 1.928(10) . ?
V1 O7 1.938(10) . ?
V1 O11 2.2889(9) . ?
V2 O2 1.630(12) . ?
V2 O5 1.891(10) . ?
V2 O8 1.906(8) . ?
V2 O4 1.914(10) 2 ?
V2 O9 1.922(11) . ?
V2 O11 2.305(9) . ?
V3 O3 1.644(11) . ?
V3 O10 1.874(8) . ?
V3 O7 1.913(10) 2 ?
V3 O6 1.943(10) . ?
V3 O9 1.965(11) . ?
V3 O11 2.299(9) . ?
V4 O21 1.675(14) . ?
V4 O29 1.876(11) . ?
V4 O30 1.906(11) . ?
V4 O27 1.940(11) . ?
V4 O28 1.949(11) . ?
V4 O39 2.323(11) . ?
V5 O22 1.684(10) . ?
V5 O35 1.893(12) . ?
V5 O34 1.908(10) . ?
V5 O27 1.918(11) . ?
V5 O31 1.927(11) . ?
V5 O39 2.251(9) . ?
V6 O23 1.636(11) . ?
V6 O32 1.882(11) . ?
V6 O36 1.926(12) . ?
V6 O28 1.927(12) . ?
V6 O31 1.944(11) . ?
V6 O39 2.313(10) . ?
V7 O24 1.641(11) . ?
V7 O33 1.902(11) . ?
V7 O32 1.924(12) . ?
V7 O37 1.926(11) . ?
V7 O29 1.926(12) . ?
V7 O39 2.311(9) . ?
V8 O25 1.660(12) . ?
V8 O30 1.877(11) . ?
V8 O33 1.880(10) . ?
V8 O38 1.932(11) . ?
V8 O34 1.946(10) . ?
V8 O39 2.281(10) . ?
V9 O26 1.670(12) . ?
V9 O37 1.900(10) . ?
V9 O36 1.908(11) . ?
V9 O35 1.923(11) . ?
V9 O38 1.928(10) . ?
V9 O39 2.287(11) . ?
O4 W2 1.914(10) 2 ?
O4 V2 1.914(10) 2 ?
O7 W3 1.913(10) 2 ?
O7 V3 1.913(10) 2 ?
O8 W2 1.906(8) 2 ?
O8 V2 1.906(8) 2 ?
O10 W3 1.874(7) 2 ?
O10 V3 1.874(7) 2 ?
O11 W1 2.2889(9) 2 ?
O11 V1 2.2889(9) 2 ?
O11 W3 2.299(9) 2 ?
O11 V3 2.299(9) 2 ?
O11 W2 2.305(9) 2 ?
O11 V2 2.305(9) 2 ?
Al1 O61 1.840(10) . ?
Al1 O55 1.849(10) . ?
Al1 O53 1.867(10) . ?
Al1 O56 1.905(10) . ?
Al1 O41 1.931(10) . ?
Al1 O77 2.005(10) . ?
Al1 Al4 2.892(6) . ?
Al1 Al2 2.921(6) . ?
Al1 Al3 2.930(6) . ?
Al2 O58 1.845(10) . ?
Al2 O57 1.848(10) . ?
Al2 O53 1.860(10) . ?
Al2 O54 1.889(10) . ?
Al2 O42 1.944(10) . ?
Al2 O77 2.025(10) . ?
Al2 Al5 2.854(6) . ?
Al2 Al3 2.951(6) . ?
Al3 O55 1.833(10) . ?
Al3 O54 1.851(11) . ?
Al3 O60 1.854(10) . ?
Al3 O59 1.878(10) . ?
Al3 O43 1.957(10) . ?
Al3 O77 2.036(10) . ?
Al3 Al6 2.880(6) . ?
Al4 O62 1.861(10) . ?
Al4 O61 1.867(10) . ?
Al4 O70 1.869(11) . ?
Al4 O56 1.910(10) . ?
Al4 O44 1.932(10) . ?
Al4 O78 2.028(9) . ?
Al4 Al7 2.914(6) . ?
Al4 Al12 2.928(6) . ?
Al5 O65 1.837(10) . ?
Al5 O58 1.844(10) . ?
Al5 O64 1.876(11) . ?
Al5 O57 1.888(10) . ?
Al5 O45 1.961(11) . ?
Al5 O79 2.000(10) . ?
Al5 Al8 2.889(6) . ?
Al5 Al9 2.920(6) . ?
Al6 O68 1.838(10) . ?
Al6 O67 1.851(10) . ?
Al6 O59 1.852(10) . ?
Al6 O60 1.853(10) . ?
Al6 O46 1.987(10) . ?
Al6 O80 2.028(9) . ?
Al6 Al11 2.904(6) . ?
Al6 Al10 2.911(6) . ?
Al7 O62 1.843(10) . ?
Al7 O72 1.843(10) . ?
Al7 O71 1.856(11) . ?
Al7 O63 1.864(10) . ?
Al7 O47 1.958(10) . ?
Al7 O78 2.017(9) . ?
Al7 Al8 2.855(6) . ?
Al7 Al12 2.944(6) . ?
Al8 O64 1.856(11) . ?
Al8 O72 1.860(10) . ?
Al8 O73 1.868(10) . ?
Al8 O63 1.881(10) . ?
Al8 O48 1.957(10) . ?
Al8 O79 2.013(10) . ?
Al8 Al9 2.936(6) . ?
Al9 O66 1.831(10) . ?
Al9 O65 1.854(10) . ?
Al9 O74 1.859(10) . ?
Al9 O73 1.877(10) . ?
Al9 O49 1.949(11) . ?
Al9 O79 2.027(10) . ?
Al9 Al10 2.853(6) . ?
Al10 O67 1.843(10) . ?
Al10 O66 1.868(10) . ?
Al10 O74 1.869(10) . ?
Al10 O75 1.893(10) . ?
Al10 O50 1.941(11) . ?
Al10 O80 2.006(9) . ?
Al10 Al11 2.927(6) . ?
Al11 O68 1.841(10) . ?
Al11 O69 1.843(10) . ?
Al11 O76 1.862(10) . ?
Al11 O75 1.866(10) . ?
Al11 O51 1.964(11) . ?
Al11 O80 2.008(9) . ?
Al11 Al12 2.857(6) . ?
Al12 O70 1.837(10) . ?
Al12 O76 1.848(10) . ?
Al12 O69 1.856(10) . ?
Al12 O71 1.873(10) . ?
Al12 O52 1.971(10) . ?
Al12 O78 2.040(9) . ?
Al13 O78 1.829(9) . ?
Al13 O80 1.833(9) . ?
Al13 O79 1.839(9) . ?
Al13 O77 1.852(9) . ?
OW16 OW19 1.02(15) . ?
OW17 OW20 1.48(9) . ?
|
1101170.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-17 16:27:35 +0200 (Thu, 17 Mar 2016) $
#$Revision: 178243 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/11/1101170.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101170
loop_
_publ_author_name
'Beitone, Lionel'
'Loiseau, Thierry'
'Millange, Franck'
'Huguenard, Clarisse'
'Fink, Gerhard'
'Taulelle, Francis'
'Gren\`eche, Jean-Marc'
'F\'erey, G\'erard'
_publ_section_title
;
Tetrahedrally Coordinated Iron(II) Incorporation in the Super-Sodalite
Aluminophosphate Fe~3~Al~6~(PO~4~)~12~·4tren·17H~2~O (MIL-74)
;
_journal_coden_ASTM CMATEX
_journal_issue 24
_journal_name_full 'Chemistry of Materials'
_journal_page_first 4590
_journal_page_last 4597
_journal_paper_doi 10.1021/cm034535d
_journal_volume 15
_journal_year 2003
_chemical_formula_sum 'C24 H118 Al6 Fe3 N16 O65 P12'
_chemical_formula_weight 2372.41
_space_group_IT_number 217
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall 'I -4 2 3'
_symmetry_space_group_name_H-M 'I -4 3 m'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL-97
_cell_angle_alpha 90.00
_cell_angle_beta 90.00
_cell_angle_gamma 90.00
_cell_formula_units_Z 2
_cell_length_a 16.77050(10)
_cell_length_b 16.77050(10)
_cell_length_c 16.77050(10)
_cell_measurement_temperature 293(2)
_cell_volume 4716.70(5)
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature 293(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0183
_diffrn_reflns_av_sigmaI/netI 0.0092
_diffrn_reflns_limit_h_max 23
_diffrn_reflns_limit_h_min -22
_diffrn_reflns_limit_k_max 23
_diffrn_reflns_limit_k_min -23
_diffrn_reflns_limit_l_max 8
_diffrn_reflns_limit_l_min -23
_diffrn_reflns_number 16616
_diffrn_reflns_theta_full 29.80
_diffrn_reflns_theta_max 29.80
_diffrn_reflns_theta_min 2.43
_exptl_absorpt_coefficient_mu 0.829
_exptl_crystal_density_diffrn 1.670
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 2460
_refine_diff_density_max 0.635
_refine_diff_density_min -0.433
_refine_diff_density_rms 0.089
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack 0.05(4)
_refine_ls_extinction_coef 0.0009(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method SHELXL
_refine_ls_goodness_of_fit_ref 1.252
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 66
_refine_ls_number_reflns 1245
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.252
_refine_ls_R_factor_all 0.0328
_refine_ls_R_factor_gt 0.0327
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0640P)^2^+2.3364P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0991
_refine_ls_wR_factor_ref 0.0993
_reflns_number_gt 1238
_reflns_number_total 1245
_reflns_threshold_expression >2sigma(I)
_cod_duplicate_entry 4000328
_cod_data_source_file cm034535dsi20030625_053928.cif
_cod_data_source_block lb1491
_cod_database_code 1101170
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, z'
'-y, -x, z'
'y, -x, -z'
'-y, x, -z'
'x, z, y'
'-x, z, -y'
'-x, -z, y'
'x, -z, -y'
'z, y, x'
'z, -y, -x'
'-z, y, -x'
'-z, -y, x'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1/2, -x+1/2, -y+1/2'
'-z+1/2, -x+1/2, y+1/2'
'-z+1/2, x+1/2, -y+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x+1/2'
'-y+1/2, -z+1/2, x+1/2'
'y+1/2, x+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, z+1/2, y+1/2'
'-x+1/2, z+1/2, -y+1/2'
'-x+1/2, -z+1/2, y+1/2'
'x+1/2, -z+1/2, -y+1/2'
'z+1/2, y+1/2, x+1/2'
'z+1/2, -y+1/2, -x+1/2'
'-z+1/2, y+1/2, -x+1/2'
'-z+1/2, -y+1/2, x+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 1.0000 0.5000 0.5000 0.0173(3) Uani 1 8 d S . .
Al2 Al 1.0000 0.5000 0.7500 0.01844(19) Uiso 0.50 4 d SP . .
Fe2 Fe 1.0000 0.5000 0.7500 0.01844(19) Uiso 0.50 4 d SP . .
P P 0.93327(4) 0.37690(3) 0.62310(3) 0.02058(18) Uani 1 2 d S . .
O1 O 0.84816(14) 0.35684(11) 0.64316(11) 0.0401(6) Uani 1 2 d S . .
O2 O 0.98002(11) 0.40658(12) 0.69634(10) 0.0389(4) Uani 1 1 d . . .
O3 O 0.93621(14) 0.44192(9) 0.55808(9) 0.0333(5) Uani 1 2 d S . .
N1 N 0.80089(15) 0.19911(15) 0.80089(15) 0.0247(8) Uani 1 6 d S . .
C1 C 0.8223(3) 0.1268(3) 0.7563(3) 0.0338(8) Uani 0.50 1 d P . .
C2 C 1.1733(2) 0.35709(14) 0.64291(14) 0.0361(6) Uani 1 2 d S . .
N2 N 0.80435(13) 0.37413(16) 0.80435(13) 0.0344(6) Uani 1 2 d S . .
O1W O 1.0000 1.0000 1.0000 0.138(9) Uani 1 24 d S . .
O2W O 1.0934(5) 0.0934(5) 0.9066(5) 0.119(4) Uani 1 6 d S . .
O3W O 0.7394(5) 0.4462(5) 0.5538(5) 0.297(10) Uani 1 2 d S . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Al1 0.0165(6) 0.0177(4) 0.0177(4) 0.000 0.000 0.000
P 0.0191(3) 0.0213(2) 0.0213(2) -0.0009(2) 0.00120(15) -0.00120(15)
O1 0.0225(9) 0.0489(9) 0.0489(9) 0.0161(11) 0.0060(6) -0.0060(6)
O2 0.0350(9) 0.0528(10) 0.0290(7) -0.0151(7) -0.0066(6) 0.0088(7)
O3 0.0320(10) 0.0339(6) 0.0339(6) 0.0114(9) 0.0035(5) -0.0035(5)
N1 0.0247(8) 0.0247(8) 0.0247(8) -0.0019(8) 0.0019(8) -0.0019(8)
C1 0.041(2) 0.0242(17) 0.037(2) -0.0046(15) 0.0047(16) 0.0013(17)
C2 0.0365(15) 0.0359(9) 0.0359(9) 0.0024(12) -0.0088(9) 0.0088(9)
N2 0.0390(8) 0.0250(11) 0.0390(8) -0.0073(8) 0.0046(11) -0.0073(8)
O1W 0.138(9) 0.138(9) 0.138(9) 0.000 0.000 0.000
O2W 0.119(4) 0.119(4) 0.119(4) -0.001(4) -0.001(4) 0.001(4)
O3W 0.068(4) 0.411(16) 0.411(16) 0.255(16) -0.034(4) 0.034(4)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Al1 O3 112.10(8) 2_765 4_566 ?
O3 Al1 O3 112.10(8) 2_765 . ?
O3 Al1 O3 104.33(15) 4_566 . ?
O3 Al1 O3 104.33(15) 2_765 3_756 ?
O3 Al1 O3 112.10(8) 4_566 3_756 ?
O3 Al1 O3 112.10(8) . 3_756 ?
O2 Al2 O2 103.88(5) . 40_646 ?
O2 Al2 O2 103.88(5) . 39_566 ?
O2 Al2 O2 121.35(12) 40_646 39_566 ?
O2 Al2 O2 121.35(12) . 2_765 ?
O2 Al2 O2 103.88(5) 40_646 2_765 ?
O2 Al2 O2 103.88(5) 39_566 2_765 ?
O2 Fe2 O2 103.88(5) . 40_646 ?
O2 Fe2 O2 103.88(5) . 39_566 ?
O2 Fe2 O2 121.35(12) 40_646 39_566 ?
O2 Fe2 O2 121.35(12) . 2_765 ?
O2 Fe2 O2 103.88(5) 40_646 2_765 ?
O2 Fe2 O2 103.88(5) 39_566 2_765 ?
O1 P O2 112.15(9) . . ?
O1 P O2 112.15(9) . 20_566 ?
O2 P O2 104.87(14) . 20_566 ?
O1 P O3 110.26(14) . . ?
O2 P O3 108.60(10) . . ?
O2 P O3 108.60(10) 20_566 . ?
P O2 Al2 139.39(13) . . ?
P O2 Fe2 139.39(13) . . ?
Al2 O2 Fe2 0.0 . . ?
P O3 Al1 144.00(16) . . ?
C1 N1 C1 48.5(4) 20_566 12_665 ?
C1 N1 C1 141.3(5) 20_566 . ?
C1 N1 C1 110.1(2) 12_665 . ?
C1 N1 C1 110.1(2) 20_566 21 ?
C1 N1 C1 141.3(5) 12_665 21 ?
C1 N1 C1 64.4(4) . 21 ?
C1 N1 C1 110.1(2) 20_566 14_665 ?
C1 N1 C1 64.4(4) 12_665 14_665 ?
C1 N1 C1 48.5(4) . 14_665 ?
C1 N1 C1 110.1(2) 21 14_665 ?
C1 N1 C1 64.4(4) 20_566 6_566 ?
C1 N1 C1 110.1(2) 12_665 6_566 ?
C1 N1 C1 110.1(2) . 6_566 ?
C1 N1 C1 48.5(4) 21 6_566 ?
C1 N1 C1 141.3(5) 14_665 6_566 ?
C1 C1 N1 65.77(19) 14_665 . ?
C1 C1 C2 66.83(19) 14_665 33_544 ?
N1 C1 C2 114.2(3) . 33_544 ?
C1 C1 C1 120.000(1) 14_665 21 ?
N1 C1 C1 57.78(19) . 21 ?
C2 C1 C1 155.6(2) 33_544 21 ?
N2 C2 C1 111.4(3) 34_646 46_556 ?
N2 C2 C1 111.4(3) 34_646 29_545 ?
C1 C2 C1 46.3(4) 46_556 29_545 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O3 1.744(2) 2_765 ?
Al1 O3 1.744(2) 4_566 ?
Al1 O3 1.744(2) . ?
Al1 O3 1.744(2) 3_756 ?
Al2 O2 1.8375(18) . ?
Al2 O2 1.8375(18) 40_646 ?
Al2 O2 1.8375(18) 39_566 ?
Al2 O2 1.8375(18) 2_765 ?
Fe2 O2 1.8375(18) . ?
Fe2 O2 1.8375(18) 40_646 ?
Fe2 O2 1.8375(18) 39_566 ?
Fe2 O2 1.8375(18) 2_765 ?
P O1 1.505(2) . ?
P O2 1.5398(17) . ?
P O2 1.5398(17) 20_566 ?
P O3 1.543(2) . ?
N1 C1 1.470(4) 20_566 ?
N1 C1 1.470(4) 12_665 ?
N1 C1 1.470(4) . ?
N1 C1 1.470(4) 21 ?
N1 C1 1.470(4) 14_665 ?
N1 C1 1.470(4) 6_566 ?
C1 C1 1.206(10) 14_665 ?
C1 C2 1.533(5) 33_544 ?
C1 C1 1.567(9) 21 ?
C2 N2 1.482(5) 34_646 ?
C2 C1 1.533(5) 46_556 ?
C2 C1 1.533(5) 29_545 ?
N2 C2 1.482(5) 31_665 ?
|
1101171.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-16 16:15:24 +0200 (Wed, 16 Mar 2016) $
#$Revision: 178225 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/11/1101171.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101171
loop_
_publ_author_name
'Lu, Ying'
'Xu, Yan'
'Li, Yangguang'
'Wang, Enbo'
'Xu, Xinxin'
'Ma, Ying'
_publ_section_title
;
New Polyoxometalate Compounds Built up of Lacunary Wells--Dawson Anions
and Trivalent Lanthanide Cations
;
_journal_coden_ASTM INOCAJ
_journal_issue 5
_journal_name_full 'Inorganic Chemistry'
_journal_page_first 2055
_journal_page_last 2060
_journal_paper_doi 10.1021/ic0515857
_journal_volume 45
_journal_year 2006
_chemical_formula_sum 'H50.5 Nd3 O85.75 P2 W17'
_chemical_formula_weight 5043.01
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL-97
_cell_angle_alpha 82.95(3)
_cell_angle_beta 74.68(3)
_cell_angle_gamma 78.40(3)
_cell_formula_units_Z 2
_cell_length_a 14.297(3)
_cell_length_b 17.167(3)
_cell_length_c 19.490(4)
_cell_measurement_temperature 293(2)
_cell_volume 4507.3(16)
_computing_cell_refinement 'RAPID AUTO'
_computing_data_collection 'RAPID AUTO'
_computing_data_reduction 'RAPID AUTO'
_computing_molecular_graphics 'Bruker SHELXTL'
_computing_publication_material 'Bruker SHELXTL'
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature 293(2)
_diffrn_detector_area_resol_mean 0.01
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type 'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method Oscillation
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source 'Rotation anode'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0728
_diffrn_reflns_av_sigmaI/netI 0.0988
_diffrn_reflns_limit_h_max 17
_diffrn_reflns_limit_h_min -16
_diffrn_reflns_limit_k_max 20
_diffrn_reflns_limit_k_min -20
_diffrn_reflns_limit_l_max 22
_diffrn_reflns_limit_l_min -23
_diffrn_reflns_number 34720
_diffrn_reflns_theta_full 25.00
_diffrn_reflns_theta_max 25.00
_diffrn_reflns_theta_min 3.03
_diffrn_standards_decay_% none
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time 0
_diffrn_standards_number 0
_exptl_absorpt_coefficient_mu 23.426
_exptl_absorpt_correction_T_max 0.0890
_exptl_absorpt_correction_T_min 0.0674
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details 'ABSCOR by T.Higashi 8 March, 1995'
_exptl_crystal_colour 'pale pink'
_exptl_crystal_density_diffrn 3.716
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description block
_exptl_crystal_F_000 4409
_exptl_crystal_size_max 0.25
_exptl_crystal_size_mid 0.22
_exptl_crystal_size_min 0.20
_refine_diff_density_max 5.757
_refine_diff_density_min -6.380
_refine_diff_density_rms 0.744
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.041
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 1000
_refine_ls_number_reflns 15587
_refine_ls_number_restraints 798
_refine_ls_restrained_S_all 1.090
_refine_ls_R_factor_all 0.0917
_refine_ls_R_factor_gt 0.0735
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1190P)^2^+107.0400P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1848
_refine_ls_wR_factor_ref 0.1988
_reflns_number_gt 12194
_reflns_number_total 15587
_reflns_threshold_expression >2sigma(I)
_cod_data_source_file ic0515857si20060104_092344.cif
_cod_data_source_block 2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
;
_cod_original_formula_sum 'H50.50 Nd3 O85.75 P2 W17'
_cod_database_code 1101171
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.86628(6) 0.09361(6) 0.06307(4) 0.0123(2) Uani 1 1 d U . .
W2 W 1.03966(6) 0.04864(6) 0.17346(5) 0.0148(2) Uani 1 1 d U . .
W3 W 0.53308(6) 0.09717(6) 0.33070(5) 0.0157(2) Uani 1 1 d U . .
W4 W 0.82501(6) -0.12098(6) 0.32891(4) 0.0138(2) Uani 1 1 d U . .
W5 W 0.69320(7) 0.05647(6) 0.43348(5) 0.0161(2) Uani 1 1 d U . .
W6 W 0.62232(6) 0.12572(6) 0.13755(5) 0.0148(2) Uani 1 1 d U . .
W7 W 0.51695(7) 0.31736(6) 0.33931(5) 0.0202(2) Uani 1 1 d U . .
W8 W 0.95591(7) 0.03860(6) 0.35144(5) 0.0155(2) Uani 1 1 d U . .
W9 W 0.67493(7) 0.27729(6) 0.44381(5) 0.0211(2) Uani 1 1 d U . .
W10 W 0.85291(7) 0.31713(6) 0.07068(5) 0.0165(2) Uani 1 1 d U . .
W11 W 0.66820(6) -0.08009(6) 0.22536(5) 0.0139(2) Uani 1 1 d U . .
W12 W 0.94190(7) 0.25665(6) 0.36216(5) 0.0201(2) Uani 1 1 d U . .
W13 W 0.60936(7) 0.34471(6) 0.14467(5) 0.0198(2) Uani 1 1 d U . .
W14 W 1.02918(7) 0.27160(6) 0.18543(5) 0.0179(2) Uani 1 1 d U . .
W15 W 0.78629(8) 0.45519(7) 0.36205(5) 0.0250(2) Uani 1 1 d U . .
W16 W 0.62516(8) 0.49705(6) 0.25795(6) 0.0254(2) Uani 1 1 d U . .
W17 W 0.87207(8) 0.47263(6) 0.18103(5) 0.0222(2) Uani 1 1 d U . .
Nd1 Nd 0.94145(9) -0.13980(8) 0.12648(6) 0.0155(3) Uani 1 1 d U . .
Nd2 Nd 0.39968(10) -0.14933(9) 0.24092(8) 0.0261(3) Uani 1 1 d U . .
Nd3 Nd 0.88190(9) -0.26944(8) 0.50084(6) 0.0189(3) Uani 1 1 d U . .
P1 P 0.7845(4) 0.0692(4) 0.2481(3) 0.0122(12) Uani 1 1 d U . .
P2 P 0.7701(4) 0.3064(4) 0.2591(3) 0.0165(13) Uani 1 1 d U . .
O1 O 0.3901(13) 0.3517(13) 0.3636(10) 0.036(5) Uani 1 1 d U . .
O2 O 0.8462(12) 0.4220(11) 0.1114(8) 0.021(4) Uani 1 1 d U . .
O3 O 0.8330(11) -0.1959(10) 0.3967(8) 0.018(3) Uani 1 1 d U . .
O4 O 0.5605(11) 0.0702(11) 0.4230(9) 0.022(4) Uani 1 1 d U . .
O5 O 0.7183(11) 0.3585(10) 0.0664(8) 0.018(3) Uani 1 1 d U . .
O6 O 0.5154(12) 0.3822(12) 0.1057(10) 0.029(4) Uani 1 1 d U . .
O7 O 0.5800(11) -0.0027(10) 0.3012(8) 0.017(3) Uani 1 1 d U . .
O8 O 1.0083(11) -0.0440(10) 0.1710(8) 0.018(3) Uani 1 1 d U . .
O9 O 1.1612(12) 0.0350(12) 0.1230(10) 0.029(4) Uani 1 1 d U . .
O10 O 0.6249(12) 0.2366(11) 0.1270(9) 0.024(4) Uani 1 1 d U . .
O11 O 0.5720(11) -0.1264(11) 0.2265(9) 0.023(4) Uani 1 1 d U . .
O12 O 0.9681(12) 0.1461(11) 0.3491(8) 0.023(4) Uani 1 1 d U . .
O13 O 0.6523(16) 0.2863(14) 0.5333(11) 0.041(5) Uani 1 1 d U . .
O14 O 0.4072(12) 0.1002(11) 0.3527(9) 0.025(4) Uani 1 1 d U . .
O15 O 1.0418(12) 0.1650(12) 0.1918(9) 0.026(4) Uani 1 1 d U . .
O16 O 0.7061(13) 0.3839(11) 0.4153(9) 0.027(4) Uani 1 1 d U . .
O17 O 0.8742(11) -0.0091(10) 0.0818(8) 0.018(3) Uani 1 1 d U . .
O18 O 0.9066(11) -0.1675(10) 0.2542(8) 0.018(3) Uani 1 1 d U . .
O19 O 0.6744(13) 0.0308(12) 0.5239(9) 0.028(4) Uani 1 1 d U . .
O20 O 0.5330(15) 0.5796(14) 0.2547(11) 0.039(5) Uani 1 1 d U . .
O21 O 0.8414(11) 0.2179(10) 0.0628(8) 0.019(4) Uani 1 1 d U . .
O22 O 0.9122(13) 0.3464(12) -0.0145(9) 0.029(4) Uani 1 1 d U . .
O23 O 0.9148(11) -0.0564(11) 0.3414(8) 0.021(4) Uani 1 1 d U . .
O24 O 0.6426(11) 0.0119(11) 0.1632(8) 0.019(3) Uani 1 1 d U . .
O25 O 0.6648(11) 0.1721(11) 0.4434(8) 0.022(4) Uani 1 1 d U . .
O26 O 0.7090(11) -0.1396(11) 0.3069(9) 0.020(4) Uani 1 1 d U . .
O27 O 0.7375(14) 0.5340(12) 0.1957(10) 0.034(5) Uani 1 1 d U . .
O28 O 0.7317(12) -0.0405(11) 0.3956(8) 0.022(4) Uani 1 1 d U . .
O29 O 0.5204(11) 0.2110(11) 0.3496(8) 0.021(4) Uani 1 1 d U . .
O30 O 0.9608(11) 0.2837(11) 0.1127(8) 0.020(4) Uani 1 1 d U . .
O31 O 0.7019(11) 0.1003(10) 0.3114(8) 0.017(3) Uani 1 1 d U . .
O32 O 0.6715(13) 0.5176(12) 0.3355(9) 0.029(4) Uani 1 1 d U . .
O33 O 0.7992(16) 0.5105(14) 0.4256(11) 0.040(5) Uani 1 1 d U . .
O34 O 0.8617(13) 0.5029(12) 0.2769(9) 0.028(4) Uani 1 1 d U . .
O35 O 0.7623(11) -0.1309(10) 0.1631(8) 0.016(3) Uani 1 1 d U . .
O36 O 0.5283(12) 0.1266(12) 0.0986(9) 0.025(4) Uani 1 1 d U . .
O37 O 0.8147(13) 0.2460(12) 0.4182(9) 0.027(4) Uani 1 1 d U . .
O38 O 0.9698(11) 0.1017(10) 0.1058(8) 0.014(3) Uani 1 1 d U . .
O39 O 0.5461(13) 0.3157(12) 0.4304(10) 0.031(4) Uani 1 1 d U . .
O40 O 1.0444(13) 0.2745(12) 0.2813(9) 0.026(4) Uani 1 1 d U . .
O41 O 0.9381(14) 0.5438(12) 0.1318(10) 0.034(5) Uani 1 1 d U . .
O42 O 0.9272(11) 0.0996(10) -0.0259(8) 0.015(3) Uani 1 1 d U . .
O43 O 0.7885(10) -0.0216(9) 0.2454(7) 0.012(3) Uani 1 1 d U . .
O44 O 1.0611(11) 0.0245(10) 0.2678(8) 0.018(3) Uani 1 1 d U . .
O45 O 1.0044(13) 0.2535(13) 0.4264(9) 0.031(4) Uani 1 1 d U . .
O46 O 0.8738(12) 0.2641(10) 0.2659(8) 0.018(4) Uani 1 1 d U . .
O47 O 0.6889(11) 0.2797(10) 0.3219(8) 0.014(3) Uani 1 1 d U . .
O48 O 0.8269(11) 0.0688(10) 0.4098(8) 0.016(3) Uani 1 1 d U . .
O49 O 0.9704(12) 0.3878(11) 0.1955(9) 0.024(4) Uani 1 1 d U . .
O50 O 1.1446(13) 0.2855(12) 0.1367(9) 0.030(4) Uani 1 1 d U . .
O51 O 1.0204(12) 0.0017(11) 0.4149(9) 0.024(4) Uani 1 1 d U . .
O52 O 0.7652(12) 0.3977(11) 0.2633(9) 0.024(4) Uani 1 1 d U . .
O53 O 0.7530(11) 0.2951(10) 0.1880(8) 0.018(3) Uani 1 1 d U . .
O54 O 0.5542(11) 0.1387(11) 0.2330(8) 0.021(4) Uani 1 1 d U . .
O55 O 0.7636(10) 0.1124(10) 0.1779(7) 0.013(3) Uani 1 1 d U . .
O56 O 0.8939(13) 0.3680(11) 0.3598(9) 0.024(4) Uani 1 1 d U . .
O57 O 0.7312(10) 0.1100(10) 0.0558(8) 0.013(3) Uani 1 1 d U . .
O58 O 0.5404(12) 0.3174(11) 0.2385(9) 0.024(4) Uani 1 1 d U . .
O59 O 0.8856(10) 0.0809(10) 0.2579(8) 0.017(3) Uani 1 1 d U . .
O60 O 0.6181(13) 0.4387(11) 0.1819(9) 0.026(4) Uani 1 1 d U . .
O61 O 0.5557(12) 0.4227(12) 0.3172(9) 0.026(4) Uani 1 1 d U . .
O1W O 1.0966(15) -0.2257(14) 0.1403(12) 0.044(5) Uani 1 1 d U . .
O2W O 0.9085(15) -0.1746(14) 0.0148(10) 0.038(5) Uani 1 1 d U . .
O3W O 0.9128(18) -0.2810(17) 0.1488(13) 0.056(6) Uani 1 1 d U . .
O4W O 1.0418(15) -0.2355(15) 0.4284(11) 0.046(5) Uani 1 1 d U . .
O5W O 0.7066(16) -0.2021(16) 0.5371(11) 0.049(6) Uani 1 1 d U . .
O6W O 0.877(2) -0.1254(18) 0.5165(14) 0.063(7) Uani 1 1 d U . .
O7W O 0.777(2) -0.3698(19) 0.5115(15) 0.070(7) Uani 1 1 d U . .
O8W O 0.9866(18) -0.3959(17) 0.5286(14) 0.058(6) Uani 1 1 d U . .
O9W O 0.9368(17) -0.3471(16) 0.3929(13) 0.054(6) Uani 1 1 d U . .
O10W O 0.8102(17) -0.2938(16) 0.6337(12) 0.053(6) Uani 1 1 d U . .
O11W O 0.4942(16) -0.2663(15) 0.2907(13) 0.049(6) Uani 1 1 d U . .
O12W O 0.4183(17) -0.0928(17) 0.3460(13) 0.058(6) Uani 1 1 d U . .
O13W O 0.420(2) -0.011(2) 0.1821(16) 0.075(8) Uani 1 1 d U . .
O14W O 0.508(2) -0.200(2) 0.1274(17) 0.086(9) Uani 1 1 d U . .
O15W O 0.2890(18) -0.2078(17) 0.3499(13) 0.056(6) Uani 1 1 d U . .
O16W O 0.244(2) -0.056(2) 0.2868(16) 0.071(8) Uani 1 1 d U . .
O17W O 0.346(3) -0.267(2) 0.2140(19) 0.028(8) Uani 0.50 1 d PU . .
O18W O 0.308(3) -0.121(3) 0.142(2) 0.048(10) Uani 0.50 1 d PU . .
OW1 O 0.5764(19) -0.1436(18) 0.4525(13) 0.061(7) Uani 1 1 d U . .
OW2 O 1.1429(15) -0.1287(14) 0.4588(10) 0.040(5) Uani 1 1 d U . .
OW3 O 0.549(2) 0.585(2) 0.4575(17) 0.061(9) Uani 0.75 1 d PU . .
OW4 O 1.278(2) 0.061(2) -0.0174(15) 0.047(7) Uani 0.75 1 d PU . .
OW5 O 1.288(2) -0.225(2) 0.0619(15) 0.047(7) Uani 0.75 1 d PU . .
OW6 O 0.698(3) 0.702(2) 0.1457(18) 0.061(9) Uani 0.75 1 d PU . .
OW7 O 0.104(2) -0.171(2) 0.2832(16) 0.052(8) Uani 0.75 1 d PU . .
OW8 O 0.924(3) -0.515(3) 0.618(3) 0.055(12) Uani 0.50 1 d PU . .
OW9 O 0.628(3) 0.714(3) 0.373(2) 0.070(10) Uani 0.75 1 d PU . .
OW10 O 0.818(2) -0.335(2) 0.2918(17) 0.053(8) Uani 0.75 1 d PU . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
W1 0.0174(4) 0.0069(5) 0.0103(4) -0.0066(3) 0.0006(3) 0.0014(3)
W2 0.0181(4) 0.0097(5) 0.0152(4) -0.0076(4) -0.0011(3) 0.0011(4)
W3 0.0182(4) 0.0084(5) 0.0169(4) -0.0087(4) 0.0031(3) 0.0007(4)
W4 0.0231(4) 0.0050(4) 0.0113(4) -0.0054(3) -0.0012(3) 0.0011(3)
W5 0.0240(4) 0.0087(5) 0.0123(4) -0.0067(3) 0.0018(3) 0.0000(4)
W6 0.0172(4) 0.0104(5) 0.0154(4) -0.0054(4) -0.0019(3) 0.0009(4)
W7 0.0245(5) 0.0081(5) 0.0226(5) -0.0088(4) 0.0028(4) 0.0025(4)
W8 0.0226(4) 0.0111(5) 0.0130(4) -0.0062(4) -0.0044(4) 0.0000(4)
W9 0.0331(5) 0.0111(5) 0.0165(4) -0.0090(4) 0.0005(4) -0.0015(4)
W10 0.0265(5) 0.0067(5) 0.0143(4) -0.0046(4) -0.0013(4) -0.0011(4)
W11 0.0184(4) 0.0072(5) 0.0152(4) -0.0083(4) 0.0000(3) -0.0012(4)
W12 0.0316(5) 0.0132(6) 0.0190(5) -0.0075(4) -0.0089(4) -0.0047(4)
W13 0.0244(5) 0.0103(5) 0.0220(5) -0.0037(4) -0.0044(4) 0.0031(4)
W14 0.0233(5) 0.0103(5) 0.0201(5) -0.0058(4) -0.0022(4) -0.0041(4)
W15 0.0422(5) 0.0096(5) 0.0234(5) -0.0105(4) -0.0036(4) -0.0050(4)
W16 0.0335(5) 0.0071(5) 0.0314(5) -0.0064(4) -0.0023(4) 0.0012(4)
W17 0.0349(5) 0.0071(5) 0.0235(5) -0.0064(4) -0.0014(4) -0.0055(4)
Nd1 0.0236(6) 0.0072(7) 0.0129(5) -0.0073(5) 0.0012(5) 0.0005(5)
Nd2 0.0270(7) 0.0191(8) 0.0331(7) -0.0067(6) -0.0070(6) -0.0037(6)
Nd3 0.0266(6) 0.0132(7) 0.0177(6) -0.0060(5) -0.0060(5) -0.0016(5)
P1 0.015(2) 0.008(3) 0.011(2) -0.002(2) 0.0023(19) -0.002(2)
P2 0.021(2) 0.011(3) 0.017(2) -0.004(2) -0.001(2) -0.003(2)
O1 0.028(7) 0.031(9) 0.037(8) -0.001(7) 0.006(6) 0.001(7)
O2 0.031(7) 0.014(8) 0.019(6) -0.007(6) -0.002(6) -0.007(6)
O3 0.024(6) 0.014(7) 0.011(6) -0.006(6) -0.002(5) 0.006(6)
O4 0.019(6) 0.019(8) 0.021(7) -0.002(6) 0.006(5) -0.004(6)
O5 0.024(6) 0.012(7) 0.013(6) -0.003(6) 0.001(5) 0.005(6)
O6 0.022(7) 0.025(8) 0.036(8) 0.001(7) -0.013(6) 0.012(6)
O7 0.016(6) 0.013(7) 0.027(7) -0.008(6) -0.006(5) -0.006(6)
O8 0.022(5) 0.013(5) 0.015(5) -0.004(4) -0.003(4) 0.002(4)
O9 0.026(7) 0.029(9) 0.031(7) -0.003(7) -0.004(6) 0.000(6)
O10 0.030(7) 0.020(8) 0.022(7) -0.002(6) -0.006(6) -0.007(6)
O11 0.020(6) 0.014(8) 0.031(7) -0.011(6) -0.001(6) 0.002(6)
O12 0.030(7) 0.022(8) 0.016(6) -0.006(6) -0.002(6) -0.007(6)
O13 0.051(8) 0.031(9) 0.035(8) -0.007(7) -0.002(7) -0.006(7)
O14 0.029(7) 0.021(8) 0.023(7) -0.009(6) 0.004(6) -0.009(6)
O15 0.026(7) 0.030(8) 0.021(7) -0.002(6) -0.005(6) -0.008(6)
O16 0.034(7) 0.016(8) 0.027(7) -0.009(6) -0.001(6) 0.000(6)
O17 0.020(6) 0.011(7) 0.018(6) -0.006(6) 0.005(5) 0.000(6)
O18 0.020(5) 0.012(5) 0.016(5) -0.001(4) 0.000(4) 0.002(4)
O19 0.037(7) 0.021(8) 0.022(7) -0.010(6) 0.003(6) -0.008(7)
O20 0.042(8) 0.034(9) 0.038(8) -0.007(7) -0.004(7) -0.004(7)
O21 0.019(6) 0.016(8) 0.018(6) -0.001(6) 0.003(5) -0.008(6)
O22 0.034(7) 0.027(8) 0.023(7) -0.005(6) -0.002(6) -0.004(7)
O23 0.020(6) 0.023(8) 0.019(6) -0.002(6) -0.004(5) -0.001(6)
O24 0.023(5) 0.018(5) 0.016(5) -0.003(4) -0.005(4) -0.004(4)
O25 0.023(6) 0.024(8) 0.015(6) 0.000(6) 0.002(5) -0.004(6)
O26 0.023(6) 0.017(8) 0.024(7) -0.003(6) -0.009(6) -0.006(6)
O27 0.037(8) 0.024(8) 0.038(8) 0.004(7) -0.004(7) -0.012(7)
O28 0.026(5) 0.018(5) 0.019(5) 0.001(4) -0.002(4) -0.001(4)
O29 0.024(7) 0.023(8) 0.017(6) -0.009(6) 0.000(6) -0.006(6)
O30 0.025(7) 0.020(8) 0.020(6) 0.001(6) -0.012(6) -0.005(6)
O31 0.018(6) 0.013(7) 0.018(6) -0.004(6) 0.002(5) -0.004(6)
O32 0.041(8) 0.019(8) 0.030(7) -0.016(6) -0.009(6) -0.002(7)
O33 0.052(9) 0.033(9) 0.041(8) -0.015(7) -0.009(7) -0.014(7)
O34 0.039(8) 0.026(8) 0.023(7) -0.002(6) -0.009(6) -0.012(7)
O35 0.020(5) 0.014(5) 0.014(5) -0.006(4) -0.004(4) -0.001(4)
O36 0.027(7) 0.026(8) 0.026(7) -0.013(6) -0.009(6) -0.004(6)
O37 0.037(7) 0.023(8) 0.023(7) 0.000(6) -0.009(6) -0.005(6)
O38 0.019(6) 0.011(7) 0.012(6) -0.001(5) 0.002(5) -0.010(6)
O39 0.036(7) 0.022(8) 0.032(7) -0.005(7) -0.009(6) 0.002(7)
O40 0.031(5) 0.026(6) 0.027(5) -0.006(4) -0.010(4) -0.008(4)
O41 0.042(8) 0.021(8) 0.035(8) -0.004(7) 0.002(7) -0.012(7)
O42 0.021(6) 0.011(7) 0.012(6) -0.007(5) 0.004(5) -0.008(6)
O43 0.016(4) 0.008(5) 0.011(4) -0.002(4) -0.002(4) -0.001(4)
O44 0.021(5) 0.018(5) 0.017(5) -0.006(4) -0.006(4) -0.002(4)
O45 0.036(7) 0.036(9) 0.026(7) -0.011(7) -0.014(6) -0.003(7)
O46 0.028(7) 0.015(8) 0.012(6) 0.001(6) -0.004(5) -0.004(6)
O47 0.019(5) 0.011(5) 0.013(5) -0.007(4) -0.002(4) -0.002(4)
O48 0.024(6) 0.011(7) 0.014(6) -0.006(6) -0.001(5) -0.004(6)
O49 0.024(7) 0.017(8) 0.030(7) -0.004(6) 0.000(6) -0.006(6)
O50 0.029(7) 0.034(9) 0.029(7) 0.000(7) -0.009(6) -0.011(7)
O51 0.029(7) 0.020(8) 0.021(7) -0.004(6) -0.015(6) 0.009(6)
O52 0.034(7) 0.017(8) 0.020(7) -0.003(6) -0.005(6) -0.003(6)
O53 0.025(6) 0.015(7) 0.016(6) -0.003(6) -0.003(5) -0.010(6)
O54 0.021(6) 0.018(8) 0.020(7) -0.009(6) 0.004(6) 0.001(6)
O55 0.015(4) 0.011(5) 0.011(4) -0.004(4) -0.001(4) 0.000(4)
O56 0.033(7) 0.017(8) 0.026(7) -0.003(6) -0.008(6) -0.010(6)
O57 0.009(6) 0.013(7) 0.016(6) -0.005(5) 0.000(5) 0.001(5)
O58 0.025(7) 0.018(8) 0.026(7) -0.006(6) 0.001(6) -0.003(6)
O59 0.012(6) 0.014(7) 0.020(6) -0.002(6) 0.002(5) 0.004(5)
O60 0.038(7) 0.022(8) 0.020(7) 0.005(6) -0.012(6) -0.008(6)
O61 0.028(7) 0.022(8) 0.023(7) -0.011(6) 0.001(6) 0.003(6)
O1W 0.038(8) 0.032(9) 0.054(9) 0.007(8) -0.008(7) 0.001(7)
O2W 0.043(8) 0.037(9) 0.035(8) -0.014(7) -0.004(7) -0.013(7)
O3W 0.063(10) 0.050(11) 0.061(10) -0.008(8) -0.017(8) -0.017(8)
O4W 0.045(8) 0.049(10) 0.042(8) -0.009(8) -0.008(7) -0.006(8)
O5W 0.048(9) 0.049(10) 0.041(9) -0.009(8) -0.004(7) 0.006(8)
O6W 0.077(10) 0.059(11) 0.055(10) -0.002(8) -0.023(8) -0.010(8)
O7W 0.078(11) 0.066(12) 0.075(11) -0.028(9) -0.009(8) -0.032(9)
O8W 0.062(10) 0.048(10) 0.066(10) 0.001(8) -0.022(8) -0.009(8)
O9W 0.056(9) 0.049(10) 0.052(9) -0.010(8) -0.009(8) 0.004(8)
O10W 0.057(9) 0.054(10) 0.044(9) 0.001(8) -0.005(7) -0.010(8)
O11W 0.051(9) 0.041(10) 0.061(9) -0.006(8) -0.022(8) -0.012(8)
O12W 0.049(9) 0.060(11) 0.060(10) -0.014(8) 0.002(8) -0.014(8)
O13W 0.076(11) 0.066(12) 0.083(11) 0.002(9) -0.020(9) -0.014(9)
O14W 0.090(12) 0.090(13) 0.079(12) -0.021(9) -0.016(9) -0.017(9)
O15W 0.059(9) 0.051(10) 0.052(9) 0.001(8) -0.013(8) -0.001(8)
O16W 0.067(10) 0.073(12) 0.077(11) -0.009(9) -0.022(9) -0.012(9)
O17W 0.037(11) 0.023(12) 0.030(11) -0.006(9) -0.009(9) -0.014(9)
O18W 0.052(13) 0.052(15) 0.046(13) -0.005(9) -0.025(10) -0.005(10)
OW1 0.061(10) 0.064(11) 0.055(10) -0.013(8) -0.009(8) -0.005(8)
OW2 0.049(8) 0.037(9) 0.034(8) -0.012(7) -0.014(7) 0.002(7)
OW3 0.061(12) 0.061(13) 0.053(12) -0.017(9) 0.002(9) -0.002(9)
OW4 0.047(10) 0.047(12) 0.044(10) -0.006(9) -0.008(8) -0.005(9)
OW5 0.051(10) 0.056(12) 0.033(10) 0.005(8) -0.014(8) -0.005(9)
OW6 0.064(12) 0.054(13) 0.062(12) -0.008(9) -0.006(9) -0.011(9)
OW7 0.047(10) 0.062(12) 0.052(11) -0.010(9) -0.020(9) -0.005(9)
OW8 0.052(14) 0.051(15) 0.053(14) 0.001(10) -0.008(10) 0.003(10)
OW9 0.074(13) 0.066(14) 0.078(13) -0.006(9) -0.023(9) -0.020(10)
OW10 0.062(11) 0.045(12) 0.049(11) 0.004(9) -0.010(9) -0.009(9)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O42 W1 O17 101.8(8) . . ?
O42 W1 O38 100.3(6) . . ?
O17 W1 O38 95.2(7) . . ?
O42 W1 O57 100.5(6) . . ?
O17 W1 O57 93.8(7) . . ?
O38 W1 O57 155.1(7) . . ?
O42 W1 O21 90.1(7) . . ?
O17 W1 O21 168.2(7) . . ?
O38 W1 O21 82.4(6) . . ?
O57 W1 O21 84.1(6) . . ?
O42 W1 O55 167.5(7) . . ?
O17 W1 O55 89.1(6) . . ?
O38 W1 O55 84.7(6) . . ?
O57 W1 O55 72.3(5) . . ?
O21 W1 O55 79.2(6) . . ?
O9 W2 O8 101.5(9) . . ?
O9 W2 O38 102.4(7) . . ?
O8 W2 O38 94.9(6) . . ?
O9 W2 O44 99.8(7) . . ?
O8 W2 O44 93.5(7) . . ?
O38 W2 O44 154.2(7) . . ?
O9 W2 O15 92.6(8) . . ?
O8 W2 O15 165.9(7) . . ?
O38 W2 O15 82.2(6) . . ?
O44 W2 O15 83.8(7) . . ?
O9 W2 O59 168.3(8) . . ?
O8 W2 O59 87.4(7) . . ?
O38 W2 O59 84.3(6) . . ?
O44 W2 O59 71.7(6) . . ?
O15 W2 O59 78.6(6) . . ?
O14 W3 O7 102.1(8) . . ?
O14 W3 O54 100.7(7) . . ?
O7 W3 O54 89.4(7) . . ?
O14 W3 O4 100.6(7) . . ?
O7 W3 O4 94.3(7) . . ?
O54 W3 O4 157.1(6) . . ?
O14 W3 O29 93.6(8) . . ?
O7 W3 O29 163.8(6) . . ?
O54 W3 O29 83.6(7) . . ?
O4 W3 O29 86.7(7) . . ?
O14 W3 O31 174.0(8) . . ?
O7 W3 O31 82.4(6) . . ?
O54 W3 O31 83.1(6) . . ?
O4 W3 O31 75.1(6) . . ?
O29 W3 O31 82.2(6) . . ?
O3 W4 O18 101.7(7) . . ?
O3 W4 O26 98.7(7) . . ?
O18 W4 O26 94.4(7) . . ?
O3 W4 O23 101.5(7) . . ?
O18 W4 O23 95.5(7) . . ?
O26 W4 O23 155.2(7) . . ?
O3 W4 O28 93.9(7) . . ?
O18 W4 O28 164.2(6) . . ?
O26 W4 O28 85.6(7) . . ?
O23 W4 O28 78.8(7) . . ?
O3 W4 O43 171.1(6) . . ?
O18 W4 O43 83.8(6) . . ?
O26 W4 O43 73.7(5) . . ?
O23 W4 O43 84.9(6) . . ?
O28 W4 O43 81.0(6) . . ?
O19 W5 O28 102.6(8) . . ?
O19 W5 O48 100.7(7) . . ?
O28 W5 O48 89.0(7) . . ?
O19 W5 O4 100.5(7) . . ?
O28 W5 O4 94.3(8) . . ?
O48 W5 O4 157.3(6) . . ?
O19 W5 O25 94.7(8) . . ?
O28 W5 O25 162.5(6) . . ?
O48 W5 O25 84.8(7) . . ?
O4 W5 O25 85.4(7) . . ?
O19 W5 O31 173.9(8) . . ?
O28 W5 O31 81.3(6) . . ?
O48 W5 O31 84.0(5) . . ?
O4 W5 O31 74.3(6) . . ?
O25 W5 O31 81.8(6) . . ?
O36 W6 O54 101.6(8) . . ?
O36 W6 O10 98.7(8) . . ?
O54 W6 O10 87.9(8) . . ?
O36 W6 O57 99.4(7) . . ?
O54 W6 O57 158.9(6) . . ?
O10 W6 O57 90.0(7) . . ?
O36 W6 O24 95.6(8) . . ?
O54 W6 O24 87.0(7) . . ?
O10 W6 O24 165.5(6) . . ?
O57 W6 O24 89.9(7) . . ?
O36 W6 O55 171.7(8) . . ?
O54 W6 O55 85.5(6) . . ?
O10 W6 O55 85.6(6) . . ?
O57 W6 O55 73.4(5) . . ?
O24 W6 O55 80.5(6) . . ?
O1 W7 O29 100.6(9) . . ?
O1 W7 O58 101.4(8) . . ?
O29 W7 O58 91.1(7) . . ?
O1 W7 O39 99.3(9) . . ?
O29 W7 O39 91.3(8) . . ?
O58 W7 O39 158.3(7) . . ?
O1 W7 O61 96.5(9) . . ?
O29 W7 O61 162.8(7) . . ?
O58 W7 O61 84.0(7) . . ?
O39 W7 O61 87.4(7) . . ?
O1 W7 O47 171.4(8) . . ?
O29 W7 O47 83.1(6) . . ?
O58 W7 O47 86.2(6) . . ?
O39 W7 O47 72.7(7) . . ?
O61 W7 O47 80.1(6) . . ?
O51 W8 O12 97.4(8) . . ?
O51 W8 O23 98.0(8) . . ?
O12 W8 O23 163.9(7) . . ?
O51 W8 O48 101.1(7) . . ?
O12 W8 O48 86.1(7) . . ?
O23 W8 O48 86.2(7) . . ?
O51 W8 O44 99.3(7) . . ?
O12 W8 O44 90.4(7) . . ?
O23 W8 O44 92.0(7) . . ?
O48 W8 O44 159.6(6) . . ?
O51 W8 O59 173.5(8) . . ?
O12 W8 O59 84.5(6) . . ?
O23 W8 O59 80.8(6) . . ?
O48 W8 O59 85.3(6) . . ?
O44 W8 O59 74.4(6) . . ?
O13 W9 O25 100.7(9) . . ?
O13 W9 O39 99.7(9) . . ?
O25 W9 O39 93.3(8) . . ?
O13 W9 O37 101.8(9) . . ?
O25 W9 O37 88.3(8) . . ?
O39 W9 O37 157.8(7) . . ?
O13 W9 O16 95.2(9) . . ?
O25 W9 O16 163.2(7) . . ?
O39 W9 O16 89.2(8) . . ?
O37 W9 O16 83.2(8) . . ?
O13 W9 O47 172.3(9) . . ?
O25 W9 O47 83.9(6) . . ?
O39 W9 O47 73.8(7) . . ?
O37 W9 O47 84.4(6) . . ?
O16 W9 O47 80.9(7) . . ?
O22 W10 O21 102.7(9) . . ?
O22 W10 O30 100.8(7) . . ?
O21 W10 O30 92.9(7) . . ?
O22 W10 O5 99.2(7) . . ?
O21 W10 O5 92.7(7) . . ?
O30 W10 O5 157.4(7) . . ?
O22 W10 O2 94.9(8) . . ?
O21 W10 O2 162.4(6) . . ?
O30 W10 O2 83.0(7) . . ?
O5 W10 O2 85.1(7) . . ?
O22 W10 O53 171.2(8) . . ?
O21 W10 O53 83.0(6) . . ?
O30 W10 O53 85.5(6) . . ?
O5 W10 O53 73.6(5) . . ?
O2 W10 O53 79.6(6) . . ?
O11 W11 O35 101.6(8) . . ?
O11 W11 O24 100.5(7) . . ?
O35 W11 O24 95.7(7) . . ?
O11 W11 O26 98.6(7) . . ?
O35 W11 O26 94.7(7) . . ?
O24 W11 O26 155.9(7) . . ?
O11 W11 O7 92.2(7) . . ?
O35 W11 O7 166.2(6) . . ?
O24 W11 O7 81.0(7) . . ?
O26 W11 O7 83.7(7) . . ?
O11 W11 O43 169.8(7) . . ?
O35 W11 O43 85.2(6) . . ?
O24 W11 O43 86.2(6) . . ?
O26 W11 O43 73.1(5) . . ?
O7 W11 O43 81.2(6) . . ?
O45 W12 O40 98.4(8) . . ?
O45 W12 O37 101.4(8) . . ?
O40 W12 O37 159.9(7) . . ?
O45 W12 O12 98.0(9) . . ?
O40 W12 O12 91.1(8) . . ?
O37 W12 O12 89.2(8) . . ?
O45 W12 O56 96.5(9) . . ?
O40 W12 O56 88.9(8) . . ?
O37 W12 O56 85.9(8) . . ?
O12 W12 O56 165.3(7) . . ?
O45 W12 O46 173.4(7) . . ?
O40 W12 O46 75.0(6) . . ?
O37 W12 O46 85.2(6) . . ?
O12 W12 O46 82.6(6) . . ?
O56 W12 O46 83.2(7) . . ?
O6 W13 O58 101.4(8) . . ?
O6 W13 O60 98.6(9) . . ?
O58 W13 O60 85.1(7) . . ?
O6 W13 O10 98.6(9) . . ?
O58 W13 O10 87.3(8) . . ?
O60 W13 O10 162.3(6) . . ?
O6 W13 O5 100.0(7) . . ?
O58 W13 O5 158.6(7) . . ?
O60 W13 O5 90.8(7) . . ?
O10 W13 O5 90.5(7) . . ?
O6 W13 O53 174.1(7) . . ?
O58 W13 O53 84.6(6) . . ?
O60 W13 O53 81.6(7) . . ?
O10 W13 O53 81.7(6) . . ?
O5 W13 O53 74.1(6) . . ?
O50 W14 O15 101.7(9) . . ?
O50 W14 O30 101.2(7) . . ?
O15 W14 O30 92.4(7) . . ?
O50 W14 O40 99.8(7) . . ?
O15 W14 O40 93.7(8) . . ?
O30 W14 O40 156.4(8) . . ?
O50 W14 O49 96.7(8) . . ?
O15 W14 O49 161.5(7) . . ?
O30 W14 O49 83.2(7) . . ?
O40 W14 O49 83.9(8) . . ?
O50 W14 O46 171.1(8) . . ?
O15 W14 O46 83.4(7) . . ?
O30 W14 O46 85.6(6) . . ?
O40 W14 O46 72.5(6) . . ?
O49 W14 O46 78.4(6) . . ?
O33 W15 O16 103.3(9) . . ?
O33 W15 O34 101.2(9) . . ?
O16 W15 O34 155.5(8) . . ?
O33 W15 O56 102.0(9) . . ?
O16 W15 O56 86.2(7) . . ?
O34 W15 O56 89.3(8) . . ?
O33 W15 O32 101.5(10) . . ?
O16 W15 O32 88.2(7) . . ?
O34 W15 O32 86.4(8) . . ?
O56 W15 O32 156.5(8) . . ?
O33 W15 O52 171.1(8) . . ?
O16 W15 O52 83.3(7) . . ?
O34 W15 O52 72.3(7) . . ?
O56 W15 O52 84.2(7) . . ?
O32 W15 O52 72.5(7) . . ?
O20 W16 O61 102.3(8) . . ?
O20 W16 O32 101.4(10) . . ?
O61 W16 O32 89.7(7) . . ?
O20 W16 O27 101.7(9) . . ?
O61 W16 O27 155.9(9) . . ?
O32 W16 O27 87.7(8) . . ?
O20 W16 O60 101.9(9) . . ?
O61 W16 O60 84.6(7) . . ?
O32 W16 O60 156.7(8) . . ?
O27 W16 O60 88.4(8) . . ?
O20 W16 O52 171.8(8) . . ?
O61 W16 O52 84.0(7) . . ?
O32 W16 O52 73.1(8) . . ?
O27 W16 O52 72.3(7) . . ?
O60 W16 O52 83.8(7) . . ?
O41 W17 O2 102.8(8) . . ?
O41 W17 O49 103.0(8) . . ?
O2 W17 O49 91.6(8) . . ?
O41 W17 O34 98.7(8) . . ?
O2 W17 O34 158.0(6) . . ?
O49 W17 O34 88.1(8) . . ?
O41 W17 O27 100.1(8) . . ?
O2 W17 O27 88.1(8) . . ?
O49 W17 O27 156.4(6) . . ?
O34 W17 O27 83.6(8) . . ?
O41 W17 O52 168.0(9) . . ?
O2 W17 O52 86.0(6) . . ?
O49 W17 O52 84.6(6) . . ?
O34 W17 O52 72.1(6) . . ?
O27 W17 O52 71.8(6) . . ?
O8 Nd1 O17 72.4(5) . . ?
O8 Nd1 O18 73.9(5) . . ?
O17 Nd1 O18 117.3(6) . . ?
O8 Nd1 O35 116.7(6) . . ?
O17 Nd1 O35 74.4(5) . . ?
O18 Nd1 O35 75.9(5) . . ?
O8 Nd1 O1W 81.7(7) . . ?
O17 Nd1 O1W 142.9(6) . . ?
O18 Nd1 O1W 78.8(6) . . ?
O35 Nd1 O1W 142.3(6) . . ?
O8 Nd1 O42 74.4(5) . 2_755 ?
O17 Nd1 O42 74.3(5) . 2_755 ?
O18 Nd1 O42 140.2(5) . 2_755 ?
O35 Nd1 O42 141.0(5) . 2_755 ?
O1W Nd1 O42 73.4(6) . 2_755 ?
O8 Nd1 O3W 142.1(6) . . ?
O17 Nd1 O3W 142.3(6) . . ?
O18 Nd1 O3W 74.4(7) . . ?
O35 Nd1 O3W 74.4(7) . . ?
O1W Nd1 O3W 72.2(8) . . ?
O42 Nd1 O3W 121.4(8) 2_755 . ?
O8 Nd1 O2W 141.9(5) . . ?
O17 Nd1 O2W 80.2(7) . . ?
O18 Nd1 O2W 143.6(6) . . ?
O35 Nd1 O2W 79.2(6) . . ?
O1W Nd1 O2W 107.0(8) . . ?
O42 Nd1 O2W 73.1(5) 2_755 . ?
O3W Nd1 O2W 73.6(7) . . ?
O11W Nd2 O17W 72.7(10) . . ?
O11W Nd2 O12W 80.7(9) . . ?
O17W Nd2 O12W 138.2(9) . . ?
O11W Nd2 O14W 81.7(10) . . ?
O17W Nd2 O14W 70.3(12) . . ?
O12W Nd2 O14W 137.2(9) . . ?
O11W Nd2 O16W 135.2(9) . . ?
O17W Nd2 O16W 104.4(11) . . ?
O12W Nd2 O16W 72.9(9) . . ?
O14W Nd2 O16W 140.9(10) . . ?
O11W Nd2 O11 70.6(6) . . ?
O17W Nd2 O11 128.5(10) . . ?
O12W Nd2 O11 67.8(7) . . ?
O14W Nd2 O11 69.6(8) . . ?
O16W Nd2 O11 127.1(8) . . ?
O11W Nd2 O15W 70.8(8) . . ?
O17W Nd2 O15W 68.7(11) . . ?
O12W Nd2 O15W 72.3(8) . . ?
O14W Nd2 O15W 135.7(11) . . ?
O16W Nd2 O15W 67.0(9) . . ?
O11 Nd2 O15W 127.7(6) . . ?
O11W Nd2 O13W 139.8(8) . . ?
O17W Nd2 O13W 137.1(10) . . ?
O12W Nd2 O13W 83.1(10) . . ?
O14W Nd2 O13W 85.7(11) . . ?
O16W Nd2 O13W 72.4(10) . . ?
O11 Nd2 O13W 69.2(7) . . ?
O15W Nd2 O13W 137.1(11) . . ?
O11W Nd2 O18W 135.9(14) . . ?
O17W Nd2 O18W 66.5(14) . . ?
O12W Nd2 O18W 142.5(14) . . ?
O14W Nd2 O18W 69.4(14) . . ?
O16W Nd2 O18W 73.1(14) . . ?
O11 Nd2 O18W 124.4(10) . . ?
O15W Nd2 O18W 107.8(11) . . ?
O13W Nd2 O18W 71.9(12) . . ?
O3 Nd3 O7W 94.5(8) . . ?
O3 Nd3 O8W 138.0(8) . . ?
O7W Nd3 O8W 76.1(9) . . ?
O3 Nd3 O4W 78.9(6) . . ?
O7W Nd3 O4W 140.1(10) . . ?
O8W Nd3 O4W 82.9(8) . . ?
O3 Nd3 O9W 66.8(7) . . ?
O7W Nd3 O9W 69.9(9) . . ?
O8W Nd3 O9W 71.6(9) . . ?
O4W Nd3 O9W 71.3(8) . . ?
O3 Nd3 O45 134.6(6) . 2_756 ?
O7W Nd3 O45 131.0(8) . 2_756 ?
O8W Nd3 O45 66.9(8) . 2_756 ?
O4W Nd3 O45 66.3(6) . 2_756 ?
O9W Nd3 O45 122.9(7) . 2_756 ?
O3 Nd3 O5W 70.7(6) . . ?
O7W Nd3 O5W 72.1(10) . . ?
O8W Nd3 O5W 138.8(8) . . ?
O4W Nd3 O5W 137.9(8) . . ?
O9W Nd3 O5W 119.0(8) . . ?
O45 Nd3 O5W 118.1(8) 2_756 . ?
O3 Nd3 O6W 74.9(7) . . ?
O7W Nd3 O6W 143.1(10) . . ?
O8W Nd3 O6W 134.5(8) . . ?
O4W Nd3 O6W 73.5(9) . . ?
O9W Nd3 O6W 131.7(8) . . ?
O45 Nd3 O6W 68.0(7) 2_756 . ?
O5W Nd3 O6W 71.1(9) . . ?
O3 Nd3 O10W 139.2(7) . . ?
O7W Nd3 O10W 74.8(9) . . ?
O8W Nd3 O10W 78.4(9) . . ?
O4W Nd3 O10W 133.6(7) . . ?
O9W Nd3 O10W 138.0(8) . . ?
O45 Nd3 O10W 67.3(7) 2_756 . ?
O5W Nd3 O10W 68.5(7) . . ?
O6W Nd3 O10W 90.3(9) . . ?
O31 P1 O55 109.6(9) . . ?
O31 P1 O43 109.4(8) . . ?
O55 P1 O43 108.4(9) . . ?
O31 P1 O59 109.7(9) . . ?
O55 P1 O59 111.8(8) . . ?
O43 P1 O59 107.9(9) . . ?
O53 P2 O47 111.7(8) . . ?
O53 P2 O46 111.6(10) . . ?
O47 P2 O46 111.4(8) . . ?
O53 P2 O52 107.8(9) . . ?
O47 P2 O52 107.2(10) . . ?
O46 P2 O52 106.9(9) . . ?
W17 O2 W10 147.1(9) . . ?
W4 O3 Nd3 158.8(9) . . ?
W3 O4 W5 120.6(8) . . ?
W13 O5 W10 122.3(7) . . ?
W3 O7 W11 150.8(8) . . ?
W2 O8 Nd1 155.8(8) . . ?
W13 O10 W6 163.5(10) . . ?
W11 O11 Nd2 160.7(11) . . ?
W8 O12 W12 163.3(10) . . ?
W14 O15 W2 163.4(9) . . ?
W15 O16 W9 152.8(12) . . ?
W1 O17 Nd1 155.4(8) . . ?
W4 O18 Nd1 135.7(8) . . ?
W10 O21 W1 163.2(9) . . ?
W8 O23 W4 156.2(10) . . ?
W11 O24 W6 153.8(10) . . ?
W9 O25 W5 164.4(9) . . ?
W4 O26 W11 118.9(7) . . ?
W16 O27 W17 123.5(9) . . ?
W5 O28 W4 153.5(8) . . ?
W7 O29 W3 163.6(9) . . ?
W10 O30 W14 156.3(11) . . ?
P1 O31 W3 126.8(9) . . ?
P1 O31 W5 125.2(9) . . ?
W3 O31 W5 89.8(5) . . ?
W16 O32 W15 123.8(11) . . ?
W15 O34 W17 123.4(9) . . ?
W11 O35 Nd1 134.9(8) . . ?
W12 O37 W9 152.7(9) . . ?
W2 O38 W1 142.2(8) . . ?
W9 O39 W7 121.8(11) . . ?
W12 O40 W14 121.0(8) . . ?
W1 O42 Nd1 152.8(8) . 2_755 ?
P1 O43 W4 126.9(8) . . ?
P1 O43 W11 126.3(8) . . ?
W4 O43 W11 92.7(5) . . ?
W8 O44 W2 122.1(8) . . ?
W12 O45 Nd3 166.7(10) . 2_756 ?
P2 O46 W12 128.1(10) . . ?
P2 O46 W14 129.0(8) . . ?
W12 O46 W14 90.8(5) . . ?
P2 O47 W9 128.9(8) . . ?
P2 O47 W7 127.8(8) . . ?
W9 O47 W7 91.1(5) . . ?
W5 O48 W8 147.1(10) . . ?
W17 O49 W14 147.9(9) . . ?
P2 O52 W17 123.0(10) . . ?
P2 O52 W16 124.5(9) . . ?
W17 O52 W16 92.5(6) . . ?
P2 O52 W15 124.6(8) . . ?
W17 O52 W15 92.2(6) . . ?
W16 O52 W15 90.5(7) . . ?
P2 O53 W13 128.2(10) . . ?
P2 O53 W10 129.4(8) . . ?
W13 O53 W10 89.5(5) . . ?
W6 O54 W3 148.2(11) . . ?
P1 O55 W6 128.3(7) . . ?
P1 O55 W1 125.7(9) . . ?
W6 O55 W1 92.3(5) . . ?
W12 O56 W15 149.6(9) . . ?
W6 O57 W1 121.9(7) . . ?
W13 O58 W7 151.9(9) . . ?
P1 O59 W8 129.4(8) . . ?
P1 O59 W2 124.6(10) . . ?
W8 O59 W2 91.8(5) . . ?
W13 O60 W16 152.4(8) . . ?
W16 O61 W7 152.6(11) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 O42 1.724(14) . ?
W1 O17 1.743(17) . ?
W1 O38 1.914(14) . ?
W1 O57 1.936(13) . ?
W1 O21 2.091(18) . ?
W1 O55 2.350(15) . ?
W2 O9 1.741(17) . ?
W2 O8 1.745(17) . ?
W2 O38 1.898(14) . ?
W2 O44 1.925(14) . ?
W2 O15 2.08(2) . ?
W2 O59 2.385(15) . ?
W3 O14 1.729(16) . ?
W3 O7 1.816(18) . ?
W3 O54 1.917(15) . ?
W3 O4 1.924(16) . ?
W3 O29 1.996(19) . ?
W3 O31 2.353(14) . ?
W4 O3 1.737(14) . ?
W4 O18 1.770(17) . ?
W4 O26 1.913(14) . ?
W4 O23 1.933(16) . ?
W4 O28 2.04(2) . ?
W4 O43 2.289(13) . ?
W5 O19 1.726(16) . ?
W5 O28 1.83(2) . ?
W5 O48 1.893(14) . ?
W5 O4 1.926(15) . ?
W5 O25 1.968(19) . ?
W5 O31 2.384(14) . ?
W6 O36 1.707(15) . ?
W6 O54 1.875(16) . ?
W6 O10 1.895(18) . ?
W6 O57 1.913(15) . ?
W6 O24 1.940(17) . ?
W6 O55 2.316(13) . ?
W7 O1 1.746(19) . ?
W7 O29 1.805(18) . ?
W7 O58 1.904(17) . ?
W7 O39 1.924(18) . ?
W7 O61 1.962(18) . ?
W7 O47 2.356(15) . ?
W8 O51 1.719(14) . ?
W8 O12 1.883(18) . ?
W8 O23 1.890(18) . ?
W8 O48 1.901(16) . ?
W8 O44 1.907(16) . ?
W8 O59 2.282(14) . ?
W9 O13 1.71(2) . ?
W9 O25 1.841(19) . ?
W9 O39 1.903(18) . ?
W9 O37 1.907(18) . ?
W9 O16 1.951(18) . ?
W9 O47 2.327(14) . ?
W10 O22 1.718(16) . ?
W10 O21 1.773(17) . ?
W10 O30 1.891(14) . ?
W10 O5 1.933(15) . ?
W10 O2 2.030(18) . ?
W10 O53 2.387(15) . ?
W11 O11 1.716(15) . ?
W11 O35 1.724(17) . ?
W11 O24 1.904(15) . ?
W11 O26 1.940(14) . ?
W11 O7 2.088(18) . ?
W11 O43 2.296(13) . ?
W12 O45 1.710(16) . ?
W12 O40 1.889(17) . ?
W12 O37 1.890(17) . ?
W12 O12 1.894(19) . ?
W12 O56 1.895(19) . ?
W12 O46 2.310(14) . ?
W13 O6 1.693(15) . ?
W13 O58 1.886(16) . ?
W13 O60 1.89(2) . ?
W13 O10 1.888(19) . ?
W13 O5 1.901(15) . ?
W13 O53 2.386(15) . ?
W14 O50 1.720(16) . ?
W14 O15 1.79(2) . ?
W14 O30 1.894(14) . ?
W14 O40 1.944(17) . ?
W14 O49 2.01(2) . ?
W14 O46 2.375(15) . ?
W15 O33 1.72(2) . ?
W15 O16 1.874(16) . ?
W15 O34 1.915(16) . ?
W15 O56 1.915(19) . ?
W15 O32 1.927(19) . ?
W15 O52 2.378(18) . ?
W16 O20 1.74(2) . ?
W16 O61 1.869(16) . ?
W16 O32 1.898(17) . ?
W16 O27 1.909(17) . ?
W16 O60 1.922(19) . ?
W16 O52 2.371(18) . ?
W17 O41 1.732(16) . ?
W17 O2 1.848(17) . ?
W17 O49 1.861(18) . ?
W17 O34 1.961(19) . ?
W17 O27 1.97(2) . ?
W17 O52 2.355(15) . ?
Nd1 O8 2.408(17) . ?
Nd1 O17 2.411(16) . ?
Nd1 O18 2.412(14) . ?
Nd1 O35 2.448(14) . ?
Nd1 O1W 2.46(2) . ?
Nd1 O42 2.467(13) 2_755 ?
Nd1 O3W 2.51(3) . ?
Nd1 O2W 2.51(2) . ?
Nd2 O11W 2.43(2) . ?
Nd2 O17W 2.45(4) . ?
Nd2 O12W 2.47(3) . ?
Nd2 O14W 2.48(4) . ?
Nd2 O16W 2.49(3) . ?
Nd2 O11 2.510(15) . ?
Nd2 O15W 2.52(2) . ?
Nd2 O13W 2.54(3) . ?
Nd2 O18W 2.56(4) . ?
Nd3 O3 2.443(14) . ?
Nd3 O7W 2.46(2) . ?
Nd3 O8W 2.47(3) . ?
Nd3 O4W 2.49(2) . ?
Nd3 O9W 2.49(3) . ?
Nd3 O45 2.494(16) 2_756 ?
Nd3 O5W 2.49(2) . ?
Nd3 O6W 2.51(3) . ?
Nd3 O10W 2.54(2) . ?
P1 O31 1.529(18) . ?
P1 O55 1.545(14) . ?
P1 O43 1.555(17) . ?
P1 O59 1.560(14) . ?
P2 O53 1.510(16) . ?
P2 O47 1.543(14) . ?
P2 O46 1.547(17) . ?
P2 O52 1.57(2) . ?
O42 Nd1 2.467(13) 2_755 ?
O45 Nd3 2.494(16) 2_756 ?
|
1101172.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-16 16:15:24 +0200 (Wed, 16 Mar 2016) $
#$Revision: 178225 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/11/1101172.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101172
loop_
_publ_author_name
'Lu, Ying'
'Xu, Yan'
'Li, Yangguang'
'Wang, Enbo'
'Xu, Xinxin'
'Ma, Ying'
_publ_section_title
;
New Polyoxometalate Compounds Built up of Lacunary Wells--Dawson Anions
and Trivalent Lanthanide Cations
;
_journal_coden_ASTM INOCAJ
_journal_issue 5
_journal_name_full 'Inorganic Chemistry'
_journal_page_first 2055
_journal_page_last 2060
_journal_paper_doi 10.1021/ic0515857
_journal_volume 45
_journal_year 2006
_chemical_formula_sum 'C20 H47 N4 Nd2 O74.5 P2 W17'
_chemical_formula_weight 5011.49
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL-97
_cell_angle_alpha 88.24(3)
_cell_angle_beta 76.11(3)
_cell_angle_gamma 64.66(3)
_cell_formula_units_Z 2
_cell_length_a 12.904(3)
_cell_length_b 12.951(3)
_cell_length_c 25.514(5)
_cell_measurement_temperature 293(2)
_cell_volume 3728.4(13)
_computing_cell_refinement 'RAPID AUTO'
_computing_data_collection 'RAPID AUTO'
_computing_data_reduction 'RAPID AUTO'
_computing_molecular_graphics 'Bruker SHELXTL'
_computing_publication_material 'Bruker SHELXTL'
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature 293(2)
_diffrn_detector_area_resol_mean 0.01
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type 'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method Oscillation
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source 'Rotation anode'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0632
_diffrn_reflns_av_sigmaI/netI 0.0825
_diffrn_reflns_limit_h_max 15
_diffrn_reflns_limit_h_min -15
_diffrn_reflns_limit_k_max 15
_diffrn_reflns_limit_k_min -15
_diffrn_reflns_limit_l_max 29
_diffrn_reflns_limit_l_min -30
_diffrn_reflns_number 29529
_diffrn_reflns_theta_full 25.00
_diffrn_reflns_theta_max 25.00
_diffrn_reflns_theta_min 3.01
_diffrn_standards_decay_% none
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time 0
_diffrn_standards_number 0
_exptl_absorpt_coefficient_mu 27.636
_exptl_absorpt_correction_T_max 0.0410
_exptl_absorpt_correction_T_min 0.0338
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details 'ABSCOR by T.Higashi 8 March, 1995'
_exptl_crystal_colour 'pale pink'
_exptl_crystal_density_diffrn 4.464
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description block
_exptl_crystal_F_000 4398
_exptl_crystal_size_max 0.38
_exptl_crystal_size_mid 0.34
_exptl_crystal_size_min 0.32
_refine_diff_density_max 2.321
_refine_diff_density_min -3.055
_refine_diff_density_rms 0.461
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.039
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 1090
_refine_ls_number_reflns 13080
_refine_ls_number_restraints 780
_refine_ls_restrained_S_all 1.015
_refine_ls_R_factor_all 0.0611
_refine_ls_R_factor_gt 0.0457
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0118P)^2^+81.8297P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0892
_refine_ls_wR_factor_ref 0.0950
_reflns_number_gt 10528
_reflns_number_total 13080
_reflns_threshold_expression >2sigma(I)
_cod_data_source_file ic0515857si20060104_092410.cif
_cod_data_source_block 3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
;
_cod_original_formula_sum 'C20 H47 N4 Nd2 O74.50 P2 W17'
_cod_database_code 1101172
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.35430(6) 0.52793(5) 0.65721(2) 0.01075(14) Uani 1 1 d . . .
W2 W 0.43958(6) 0.28006(5) 0.58103(2) 0.01238(14) Uani 1 1 d . . .
W3 W 0.36817(6) 0.01316(5) 0.82503(2) 0.00883(13) Uani 1 1 d . . .
W4 W 0.29305(6) 0.08923(5) 0.63176(2) 0.01001(14) Uani 1 1 d . . .
W5 W -0.06272(6) 0.58182(5) 0.71560(2) 0.01017(14) Uani 1 1 d . . .
W6 W 0.02803(6) 0.30921(5) 0.63863(2) 0.00932(14) Uani 1 1 d . . .
W7 W 0.49887(6) 0.12206(5) 0.70073(2) 0.01201(14) Uani 1 1 d . . .
W8 W -0.09723(6) 0.18798(5) 0.75976(2) 0.00917(14) Uani 1 1 d . . .
W9 W -0.19261(6) 0.46197(5) 0.83478(2) 0.00817(13) Uani 1 1 d . . .
W10 W 0.11690(6) 0.60425(5) 0.78548(2) 0.00945(14) Uani 1 1 d . . .
W11 W 0.16743(6) -0.02497(5) 0.75731(2) 0.00899(13) Uani 1 1 d . . .
W12 W 0.41145(6) 0.36430(5) 0.77780(2) 0.01106(14) Uani 1 1 d . . .
W13 W 0.17169(6) 0.50084(5) 0.58798(2) 0.01138(14) Uani 1 1 d . . .
W14 W 0.09566(6) -0.00762(5) 0.90924(2) 0.00802(13) Uani 1 1 d . . .
W15 W -0.02026(5) 0.49311(5) 0.90876(2) 0.00668(13) Uani 1 1 d . . .
W16 W 0.26752(6) 0.25933(5) 0.90282(2) 0.00822(13) Uani 1 1 d . . .
W17 W -0.16996(6) 0.20617(5) 0.91201(2) 0.00812(13) Uani 1 1 d . . .
Nd1 Nd -0.01358(7) 0.25012(7) 1.01513(3) 0.00811(17) Uani 1 1 d . . .
Nd2 Nd 0.50116(8) 0.24719(7) 0.98791(3) 0.01300(19) Uani 1 1 d . . .
P1 P 0.0762(4) 0.2285(3) 0.83729(14) 0.0080(8) Uani 1 1 d . . .
P2 P 0.2191(4) 0.3481(3) 0.70326(15) 0.0108(9) Uani 1 1 d . . .
O1 O 0.4946(11) 0.4128(10) 0.8055(4) 0.020(3) Uani 1 1 d U . .
O2 O -0.2124(9) 0.1849(9) 0.7393(4) 0.011(2) Uani 1 1 d U . .
O3 O 0.5669(12) 0.0750(11) 0.9228(5) 0.029(3) Uani 1 1 d U . .
O4 O 0.4272(11) 0.4382(9) 0.7080(4) 0.016(2) Uani 1 1 d U . .
O5 O 0.0773(10) 0.0569(9) 0.9718(4) 0.013(2) Uani 1 1 d U . .
O6 O 0.3639(10) 0.2931(9) 0.8326(4) 0.010(2) Uani 1 1 d U . .
O7 O 0.3659(10) 0.1831(9) 0.5888(4) 0.013(2) Uani 1 1 d U . .
O8 O -0.0647(10) 0.3312(9) 0.5978(4) 0.014(2) Uani 1 1 d U . .
O9 O 0.1798(9) 0.2649(8) 0.6835(4) 0.008(2) Uani 1 1 d U . .
O10 O 0.0288(10) 0.5623(9) 0.8409(4) 0.013(2) Uani 1 1 d U . .
O11 O 0.2046(9) 0.1979(8) 0.8402(4) 0.008(2) Uani 1 1 d U . .
O12 O -0.0552(9) 0.4478(8) 0.6843(4) 0.007(2) Uani 1 1 d U . .
O13 O 0.0161(10) 0.0324(9) 0.7417(4) 0.014(2) Uani 1 1 d U . .
O14 O 0.5951(13) 0.3490(13) 1.0278(5) 0.040(4) Uani 1 1 d U . .
O15 O 0.4459(10) 0.0746(9) 0.7696(4) 0.012(2) Uani 1 1 d U . .
O16 O -0.2041(11) 0.4102(10) 1.0729(4) 0.019(3) Uani 1 1 d U . .
O17 O 0.3656(11) -0.0290(10) 0.5859(4) 0.019(3) Uani 1 1 d U . .
O18 O 0.3413(11) 0.4433(11) 1.0176(5) 0.027(3) Uani 1 1 d U . .
O19 O 0.2171(10) 0.0362(9) 0.6872(4) 0.013(2) Uani 1 1 d U . .
O20 O 0.2152(10) 0.6084(9) 0.7115(4) 0.013(2) Uani 1 1 d U . .
O21 O -0.1644(10) 0.2500(8) 0.9762(4) 0.010(2) Uani 1 1 d U . .
O22 O 0.0747(10) 0.1750(9) 0.7852(4) 0.011(2) Uani 1 1 d U . .
O23 O 0.2289(10) -0.1649(9) 0.7322(4) 0.011(2) Uani 1 1 d U . .
O24 O 0.1146(10) 0.3897(8) 0.5957(4) 0.011(2) Uani 1 1 d U . .
O25 O 0.6549(13) 0.0713(12) 1.0218(5) 0.038(3) Uani 1 1 d U . .
O26 O 0.1136(9) -0.0362(8) 0.8272(4) 0.007(2) Uani 1 1 d U . .
O27 O -0.1384(10) 0.1655(9) 0.8310(4) 0.011(2) Uani 1 1 d U . .
O28 O -0.0228(10) 0.2273(9) 0.6913(4) 0.012(2) Uani 1 1 d U . .
O29 O 0.0456(10) 0.5825(9) 0.6494(4) 0.011(2) Uani 1 1 d U . .
O30 O -0.1348(10) 0.5438(9) 0.7831(4) 0.012(2) Uani 1 1 d U . .
O31 O -0.0715(9) 0.0448(9) 0.9151(4) 0.010(2) Uani 1 1 d U . .
O32 O 0.1473(9) 0.4081(8) 0.8973(3) 0.006(2) Uani 1 1 d U . .
O33 O 0.2502(9) -0.0170(9) 0.8801(4) 0.010(2) Uani 1 1 d U . .
O34 O -0.1551(10) 0.3478(9) 0.7809(4) 0.014(2) Uani 1 1 d U . .
O35 O 0.1583(11) 0.1688(9) 0.6019(4) 0.016(2) Uani 1 1 d U . .
O36 O 0.2560(10) 0.5790(9) 0.6051(4) 0.010(2) Uani 1 1 d U . .
O37 O 0.1171(11) 0.5728(10) 0.5352(4) 0.021(3) Uani 1 1 d U . .
O38 O -0.0150(10) 0.6705(9) 0.7525(4) 0.011(2) Uani 1 1 d U . .
O39 O 0.5082(10) 0.2048(9) 0.6382(4) 0.014(2) Uani 1 1 d U . .
O40 O 0.4075(10) 0.0698(9) 0.6718(4) 0.015(2) Uani 1 1 d U . .
O41 O 0.5327(10) 0.2261(9) 0.7382(4) 0.012(2) Uani 1 1 d U . .
O42 O -0.2120(9) 0.3536(9) 0.8875(4) 0.010(2) Uani 1 1 d U . .
O43 O -0.1694(9) 0.5425(8) 0.8908(4) 0.007(2) Uani 1 1 d U . .
O44 O 0.3807(10) 0.0987(9) 0.8807(4) 0.010(2) Uani 1 1 d U . .
O45 O 0.3017(9) -0.0194(8) 0.7730(4) 0.007(2) Uani 1 1 d U . .
O46 O -0.0442(10) 0.6130(9) 0.9479(4) 0.012(2) Uani 1 1 d U . .
O47 O 0.1239(10) -0.1493(9) 0.9245(4) 0.011(2) Uani 1 1 d U . .
O48 O 0.2749(10) 0.3967(9) 0.6519(4) 0.010(2) Uani 1 1 d U . .
O49 O 0.1088(10) 0.7245(9) 0.8140(4) 0.015(2) Uani 1 1 d U . .
O50 O 0.2632(10) 0.4937(9) 0.7959(4) 0.011(2) Uani 1 1 d U . .
O51 O -0.3064(10) 0.2019(9) 0.9290(4) 0.012(2) Uani 1 1 d U . .
O52 O -0.0517(9) 0.4066(8) 0.9584(4) 0.009(2) Uani 1 1 d U . .
O53 O 0.1740(10) 0.2264(9) 0.9553(4) 0.015(2) Uani 1 1 d U . .
O54 O 0.3169(9) 0.2872(9) 0.7326(4) 0.010(2) Uani 1 1 d U . .
O55 O 0.0206(9) 0.1807(8) 0.8864(4) 0.006(2) Uani 1 1 d U . .
O56 O 0.1159(9) 0.4484(8) 0.7375(4) 0.009(2) Uani 1 1 d U . .
O57 O 0.3211(10) 0.3844(9) 0.5464(4) 0.014(2) Uani 1 1 d U . .
O58 O 0.0047(9) 0.3582(8) 0.8424(4) 0.008(2) Uani 1 1 d U . .
O59 O 0.1235(12) 0.1377(10) 1.0702(5) 0.025(3) Uani 1 1 d U . .
O60 O 0.6349(12) 0.0131(10) 0.6814(4) 0.024(3) Uani 1 1 d U . .
O61 O 0.5118(11) 0.4114(11) 0.9178(5) 0.028(3) Uani 1 1 d U . .
O62 O 0.3524(10) 0.2891(10) 0.9387(4) 0.016(2) Uani 1 1 d U . .
O63 O 0.4147(11) 0.6231(10) 0.6452(4) 0.020(3) Uani 1 1 d U . .
O64 O 0.5548(12) 0.2163(10) 0.5255(4) 0.025(3) Uani 1 1 d U . .
O65 O 0.4830(11) -0.1141(10) 0.8275(4) 0.018(3) Uani 1 1 d U . .
O66 O -0.1882(10) 0.6861(10) 0.7036(4) 0.019(3) Uani 1 1 d U . .
O67 O 0.4632(10) 0.4095(9) 0.6001(4) 0.014(2) Uani 1 1 d U . .
O68 O 0.4393(16) 0.2579(14) 1.0880(5) 0.053(4) Uani 1 1 d U . .
O69 O 0.3773(15) 0.1399(14) 1.0202(6) 0.050(4) Uani 1 1 d U . .
O70 O -0.3416(10) 0.5417(9) 0.8425(4) 0.014(2) Uani 1 1 d U . .
OW1 O 0.7755(14) -0.2147(13) 0.8643(5) 0.041(4) Uani 1 1 d U . .
OW2 O 0.6764(14) 0.3184(13) 0.1536(5) 0.041(4) Uani 1 1 d U . .
OW3 O 0.736(3) -0.113(2) 0.7750(10) 0.033(6) Uani 0.50 1 d PU . .
OW4 O 0.342(3) 0.904(2) 0.1783(10) 0.037(7) Uani 0.50 1 d PU . .
OW5 O 0.255(2) 0.997(2) 0.4607(10) 0.028(6) Uani 0.50 1 d PU . .
OW6 O 1.3829(17) -0.4960(15) 0.4650(7) 0.074(6) Uani 1 1 d U . .
N1 N 0.9049(15) 0.1877(14) 0.3376(6) 0.027(4) Uani 1 1 d U . .
H1 H 0.8675 0.2466 0.3218 0.027 Uiso 1 1 calc R . .
N2 N 1.2176(18) -0.2847(16) 0.4591(7) 0.040(4) Uani 1 1 d U . .
H2 H 1.2609 -0.3406 0.4748 0.040 Uiso 1 1 calc R . .
C1 C 1.020(2) 0.1439(17) 0.3221(8) 0.034(5) Uani 1 1 d U . .
H1A H 1.0575 0.1748 0.2951 0.034 Uiso 1 1 calc R . .
C2 C 1.084(2) 0.0486(16) 0.3473(8) 0.032(5) Uani 1 1 d U . .
H2A H 1.1666 0.0163 0.3383 0.032 Uiso 1 1 calc R . .
C3 C 1.0221(16) 0.0027(15) 0.3866(6) 0.017(4) Uani 1 1 d U . .
C4 C 0.9002(17) 0.0541(15) 0.3993(7) 0.021(4) Uani 1 1 d U . .
H4 H 0.8585 0.0229 0.4244 0.021 Uiso 1 1 calc R . .
C5 C 0.8374(17) 0.1531(15) 0.3750(7) 0.025(4) Uani 1 1 d U . .
H5 H 0.7552 0.1915 0.3844 0.025 Uiso 1 1 calc R . .
C6 C 1.264(2) -0.2708(19) 0.4083(9) 0.042(5) Uani 1 1 d U . .
H6 H 1.3389 -0.3255 0.3901 0.042 Uiso 1 1 calc R . .
C7 C 1.2056(19) -0.1786(17) 0.3827(7) 0.029(4) Uani 1 1 d U . .
H7 H 1.2390 -0.1676 0.3477 0.029 Uiso 1 1 calc R . .
C8 C 1.0926(18) -0.1012(15) 0.4114(6) 0.022(4) Uani 1 1 d U . .
C9 C 1.0425(19) -0.1234(16) 0.4643(7) 0.030(5) Uani 1 1 d U . .
H9 H 0.9658 -0.0742 0.4830 0.030 Uiso 1 1 calc R . .
C10 C 1.108(2) -0.2167(19) 0.4870(8) 0.040(5) Uani 1 1 d U . .
H10 H 1.0765 -0.2332 0.5213 0.040 Uiso 1 1 calc R . .
N3 N 0.4509(15) 0.4143(15) 0.2517(6) 0.031(4) Uani 1 1 d U . .
H3 H 0.4794 0.4358 0.2217 0.031 Uiso 1 1 calc R . .
N4 N 0.2341(14) 0.2344(13) 0.4940(5) 0.022(3) Uani 1 1 d U . .
H4A H 0.2112 0.2118 0.5248 0.022 Uiso 1 1 calc R . .
C11 C 0.496(2) 0.3027(19) 0.2596(8) 0.039(5) Uani 1 1 d U . .
H11 H 0.5607 0.2510 0.2335 0.039 Uiso 1 1 calc R . .
C12 C 0.4499(15) 0.2635(14) 0.3052(6) 0.017(4) Uani 1 1 d U . .
H12 H 0.4771 0.1854 0.3095 0.017 Uiso 1 1 calc R . .
C13 C 0.3582(17) 0.3467(15) 0.3459(6) 0.020(4) Uani 1 1 d U . .
C14 C 0.3131(16) 0.4598(15) 0.3362(7) 0.020(4) Uani 1 1 d U . .
H14 H 0.2490 0.5142 0.3613 0.020 Uiso 1 1 calc R . .
C15 C 0.3642(19) 0.4925(18) 0.2881(8) 0.032(5) Uani 1 1 d U . .
H15 H 0.3371 0.5696 0.2817 0.032 Uiso 1 1 calc R . .
C16 C 0.3482(18) 0.1830(16) 0.4676(7) 0.027(4) Uani 1 1 d U . .
H16 H 0.4009 0.1233 0.4826 0.027 Uiso 1 1 calc R . .
C17 C 0.3885(19) 0.2160(17) 0.4194(7) 0.031(5) Uani 1 1 d U . .
H17 H 0.4680 0.1787 0.4009 0.031 Uiso 1 1 calc R . .
C18 C 0.3120(16) 0.3040(14) 0.3985(6) 0.018(4) Uani 1 1 d U . .
C19 C 0.1931(18) 0.3577(16) 0.4243(6) 0.027(4) Uani 1 1 d U . .
H19 H 0.1403 0.4171 0.4092 0.027 Uiso 1 1 calc R . .
C20 C 0.154(2) 0.3202(18) 0.4741(7) 0.033(5) Uani 1 1 d U . .
H20 H 0.0746 0.3540 0.4929 0.033 Uiso 1 1 calc R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
W1 0.0119(4) 0.0133(3) 0.0085(3) 0.0032(2) -0.0007(2) -0.0079(3)
W2 0.0117(4) 0.0141(3) 0.0089(3) 0.0012(2) 0.0021(2) -0.0058(3)
W3 0.0095(3) 0.0092(3) 0.0082(3) 0.0016(2) -0.0033(2) -0.0039(3)
W4 0.0105(3) 0.0104(3) 0.0075(3) 0.0001(2) -0.0005(2) -0.0039(3)
W5 0.0112(4) 0.0101(3) 0.0090(3) 0.0010(2) -0.0030(2) -0.0042(3)
W6 0.0110(3) 0.0117(3) 0.0061(3) 0.0013(2) -0.0028(2) -0.0053(3)
W7 0.0085(3) 0.0148(3) 0.0115(3) 0.0023(2) -0.0019(2) -0.0043(3)
W8 0.0113(3) 0.0126(3) 0.0057(3) 0.0006(2) -0.0027(2) -0.0068(3)
W9 0.0083(3) 0.0104(3) 0.0064(3) 0.0006(2) -0.0025(2) -0.0043(3)
W10 0.0117(4) 0.0109(3) 0.0068(3) 0.0018(2) -0.0013(2) -0.0065(3)
W11 0.0122(3) 0.0096(3) 0.0063(3) 0.0008(2) -0.0026(2) -0.0057(3)
W12 0.0106(4) 0.0152(3) 0.0103(3) 0.0040(2) -0.0037(2) -0.0079(3)
W13 0.0129(4) 0.0143(3) 0.0084(3) 0.0052(2) -0.0028(2) -0.0075(3)
W14 0.0118(3) 0.0088(3) 0.0050(3) 0.0021(2) -0.0023(2) -0.0059(3)
W15 0.0087(3) 0.0088(3) 0.0042(3) 0.0009(2) -0.0025(2) -0.0049(3)
W16 0.0091(3) 0.0102(3) 0.0071(3) 0.0018(2) -0.0038(2) -0.0050(3)
W17 0.0085(3) 0.0121(3) 0.0055(3) 0.0020(2) -0.0016(2) -0.0061(3)
Nd1 0.0101(5) 0.0092(4) 0.0072(4) 0.0013(3) -0.0031(3) -0.0058(4)
Nd2 0.0101(5) 0.0178(5) 0.0108(4) 0.0014(3) -0.0018(3) -0.0062(4)
P1 0.007(2) 0.011(2) 0.0065(17) 0.0012(14) 0.0003(14) -0.0055(17)
P2 0.012(2) 0.010(2) 0.0095(18) 0.0031(14) 0.0000(15) -0.0052(18)
O1 0.020(6) 0.024(6) 0.026(5) 0.006(4) -0.011(4) -0.017(5)
O2 0.008(5) 0.011(5) 0.011(4) -0.006(4) 0.003(4) -0.002(4)
O3 0.024(6) 0.036(6) 0.031(6) 0.004(5) -0.009(5) -0.015(5)
O4 0.020(6) 0.010(5) 0.014(5) -0.001(4) -0.003(4) -0.003(4)
O5 0.012(4) 0.015(4) 0.013(4) 0.010(3) -0.003(3) -0.007(3)
O6 0.010(3) 0.011(3) 0.008(3) 0.002(2) -0.006(2) -0.001(2)
O7 0.012(5) 0.015(5) 0.008(4) -0.001(4) 0.001(4) -0.004(4)
O8 0.013(6) 0.004(5) 0.020(5) -0.001(4) -0.001(4) -0.001(4)
O9 0.007(3) 0.011(3) 0.004(3) 0.000(2) -0.001(2) -0.002(2)
O10 0.016(6) 0.014(5) 0.009(4) -0.001(4) -0.004(4) -0.006(4)
O11 0.008(3) 0.007(3) 0.010(3) 0.001(2) 0.000(2) -0.006(2)
O12 0.008(5) 0.006(5) 0.006(4) 0.000(3) -0.003(4) 0.000(4)
O13 0.014(6) 0.015(5) 0.011(4) 0.002(4) -0.006(4) -0.004(4)
O14 0.029(7) 0.043(7) 0.044(6) -0.022(5) -0.004(5) -0.012(6)
O15 0.017(6) 0.009(5) 0.012(4) 0.000(4) -0.008(4) -0.004(4)
O16 0.017(6) 0.022(6) 0.021(5) -0.009(4) -0.007(4) -0.008(5)
O17 0.020(6) 0.025(6) 0.012(5) -0.004(4) 0.001(4) -0.013(5)
O18 0.019(6) 0.027(6) 0.029(5) 0.002(5) 0.002(5) -0.009(5)
O19 0.011(5) 0.010(5) 0.020(5) 0.002(4) -0.010(4) -0.004(4)
O20 0.014(4) 0.016(4) 0.008(4) 0.000(3) 0.000(3) -0.006(3)
O21 0.013(4) 0.007(4) 0.009(4) 0.004(3) -0.001(3) -0.003(3)
O22 0.010(5) 0.012(5) 0.012(4) 0.007(4) -0.006(4) -0.004(4)
O23 0.011(4) 0.007(4) 0.012(4) -0.002(3) -0.003(3) -0.001(3)
O24 0.011(4) 0.006(4) 0.012(4) 0.001(3) 0.002(3) -0.002(3)
O25 0.035(5) 0.043(5) 0.034(5) 0.005(4) -0.010(4) -0.013(4)
O26 0.007(4) 0.008(4) 0.009(3) 0.004(3) -0.005(3) -0.004(3)
O27 0.010(5) 0.011(5) 0.017(5) 0.001(4) -0.008(4) -0.007(4)
O28 0.014(4) 0.014(4) 0.006(3) -0.002(3) -0.003(3) -0.004(3)
O29 0.016(6) 0.009(5) 0.008(4) -0.003(4) -0.002(4) -0.005(4)
O30 0.013(5) 0.007(5) 0.010(4) -0.001(4) -0.004(4) 0.001(4)
O31 0.009(3) 0.012(3) 0.012(3) 0.003(2) -0.002(2) -0.008(2)
O32 0.007(3) 0.008(3) 0.005(3) 0.000(2) -0.004(2) -0.003(2)
O33 0.010(4) 0.011(4) 0.007(3) 0.004(3) -0.005(3) -0.003(3)
O34 0.020(6) 0.007(5) 0.016(5) 0.001(4) -0.011(4) -0.003(4)
O35 0.022(6) 0.014(5) 0.014(5) 0.001(4) -0.005(4) -0.009(5)
O36 0.013(4) 0.012(4) 0.006(3) 0.003(3) -0.003(3) -0.005(3)
O37 0.023(6) 0.019(6) 0.021(5) 0.008(4) -0.008(4) -0.009(5)
O38 0.012(5) 0.014(5) 0.011(4) 0.003(4) -0.007(4) -0.009(4)
O39 0.017(6) 0.014(5) 0.011(4) 0.003(4) -0.007(4) -0.004(4)
O40 0.014(6) 0.016(5) 0.018(5) 0.003(4) -0.001(4) -0.010(4)
O41 0.008(4) 0.013(4) 0.013(4) -0.001(3) 0.001(3) -0.006(3)
O42 0.009(4) 0.015(4) 0.006(3) 0.001(3) -0.004(3) -0.003(3)
O43 0.006(4) 0.010(4) 0.004(3) 0.004(3) 0.000(3) -0.003(3)
O44 0.013(5) 0.013(5) 0.008(4) -0.004(4) -0.002(4) -0.008(4)
O45 0.009(3) 0.007(3) 0.008(3) 0.001(2) -0.001(2) -0.006(2)
O46 0.018(4) 0.012(4) 0.007(3) 0.000(3) -0.005(3) -0.007(3)
O47 0.013(5) 0.008(5) 0.013(4) 0.005(4) -0.007(4) -0.003(4)
O48 0.011(3) 0.010(3) 0.010(3) 0.003(2) -0.002(2) -0.004(2)
O49 0.022(6) 0.009(5) 0.017(5) 0.008(4) -0.008(4) -0.009(4)
O50 0.011(4) 0.015(4) 0.006(3) 0.003(3) -0.005(3) -0.003(3)
O51 0.015(6) 0.019(5) 0.009(4) 0.000(4) -0.004(4) -0.013(4)
O52 0.011(4) 0.010(4) 0.007(3) 0.004(3) -0.006(3) -0.003(3)
O53 0.016(6) 0.010(5) 0.012(5) -0.002(4) 0.004(4) -0.003(4)
O54 0.006(4) 0.014(4) 0.009(3) 0.003(3) -0.004(3) -0.001(3)
O55 0.004(5) 0.006(5) 0.007(4) -0.001(3) 0.002(3) -0.003(4)
O56 0.011(4) 0.008(4) 0.008(3) 0.004(3) -0.004(3) -0.004(3)
O57 0.014(6) 0.018(5) 0.008(4) 0.003(4) -0.003(4) -0.006(4)
O58 0.008(3) 0.009(3) 0.004(3) -0.002(2) -0.001(2) -0.001(2)
O59 0.026(6) 0.020(6) 0.035(6) 0.019(5) -0.017(5) -0.013(5)
O60 0.026(6) 0.016(6) 0.024(5) -0.002(4) -0.003(4) -0.005(5)
O61 0.016(6) 0.039(7) 0.024(5) 0.000(5) -0.005(4) -0.007(5)
O62 0.019(6) 0.025(6) 0.013(5) 0.010(4) -0.011(4) -0.015(5)
O63 0.020(6) 0.020(6) 0.026(5) 0.013(4) -0.005(4) -0.014(5)
O64 0.028(6) 0.027(6) 0.016(5) -0.001(4) 0.000(4) -0.010(5)
O65 0.020(6) 0.021(6) 0.014(5) 0.001(4) -0.004(4) -0.009(5)
O66 0.013(6) 0.017(5) 0.023(5) -0.001(4) -0.002(4) -0.004(4)
O67 0.011(5) 0.018(5) 0.010(4) 0.005(4) 0.000(4) -0.007(4)
O68 0.060(8) 0.052(8) 0.023(6) 0.006(5) 0.000(6) -0.006(6)
O69 0.049(8) 0.050(7) 0.055(7) 0.022(6) -0.004(6) -0.032(6)
O70 0.015(4) 0.014(4) 0.008(3) -0.003(3) -0.002(3) -0.002(3)
OW1 0.040(7) 0.041(7) 0.037(6) -0.009(5) -0.002(5) -0.016(6)
OW2 0.040(7) 0.046(7) 0.031(6) -0.005(5) 0.003(5) -0.019(6)
OW3 0.038(10) 0.027(9) 0.027(9) 0.008(7) -0.008(7) -0.008(8)
OW4 0.043(11) 0.043(10) 0.030(9) 0.005(8) -0.013(8) -0.021(8)
OW5 0.017(9) 0.024(9) 0.043(9) -0.007(7) -0.002(7) -0.011(7)
OW6 0.066(9) 0.063(8) 0.070(8) 0.041(7) 0.007(6) -0.021(7)
N1 0.029(5) 0.027(5) 0.026(5) -0.006(4) -0.011(4) -0.011(4)
N2 0.047(9) 0.038(8) 0.040(7) 0.017(6) -0.021(6) -0.019(7)
C1 0.038(9) 0.031(8) 0.033(8) 0.018(6) -0.013(6) -0.015(7)
C2 0.034(9) 0.024(8) 0.039(8) 0.012(6) -0.016(6) -0.010(7)
C3 0.027(8) 0.020(7) 0.014(6) -0.001(5) -0.009(5) -0.016(6)
C4 0.025(8) 0.018(7) 0.023(7) 0.002(5) -0.013(6) -0.008(6)
C5 0.019(8) 0.013(7) 0.033(7) -0.006(6) -0.010(6) 0.005(6)
C6 0.043(9) 0.033(9) 0.048(9) -0.003(7) -0.010(7) -0.014(7)
C7 0.032(8) 0.030(8) 0.027(7) 0.001(6) -0.011(6) -0.014(7)
C8 0.034(8) 0.018(7) 0.016(6) 0.004(5) -0.014(6) -0.009(6)
C9 0.042(9) 0.027(8) 0.021(7) 0.012(6) -0.007(6) -0.015(7)
C10 0.051(10) 0.039(9) 0.034(8) 0.003(7) -0.008(7) -0.024(7)
N3 0.026(7) 0.039(8) 0.030(7) 0.004(6) -0.004(5) -0.017(6)
N4 0.023(5) 0.026(5) 0.016(4) 0.000(3) -0.009(3) -0.007(4)
C11 0.041(9) 0.039(9) 0.036(8) 0.000(7) -0.009(7) -0.017(7)
C12 0.017(5) 0.016(5) 0.017(5) 0.004(4) 0.002(4) -0.009(4)
C13 0.022(8) 0.024(7) 0.015(6) -0.006(5) -0.009(6) -0.007(6)
C14 0.015(7) 0.025(7) 0.023(7) 0.001(6) -0.007(5) -0.010(6)
C15 0.028(8) 0.032(8) 0.039(8) 0.013(6) -0.009(6) -0.016(7)
C16 0.029(8) 0.024(8) 0.025(7) 0.000(6) -0.012(6) -0.007(6)
C17 0.027(8) 0.035(8) 0.027(7) 0.002(6) -0.007(6) -0.008(7)
C18 0.020(8) 0.018(7) 0.015(6) 0.001(5) -0.004(5) -0.007(6)
C19 0.031(8) 0.028(8) 0.010(6) 0.004(6) -0.008(6) -0.001(6)
C20 0.036(9) 0.039(8) 0.029(7) 0.002(6) -0.011(6) -0.018(7)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O63 W1 O4 103.7(5) . . ?
O63 W1 O20 102.7(5) . . ?
O4 W1 O20 90.7(5) . . ?
O63 W1 O67 99.3(5) . . ?
O4 W1 O67 90.1(4) . . ?
O20 W1 O67 157.1(5) . . ?
O63 W1 O36 97.4(5) . . ?
O4 W1 O36 158.8(5) . . ?
O20 W1 O36 87.1(4) . . ?
O67 W1 O36 84.0(4) . . ?
O63 W1 O48 166.6(4) . . ?
O4 W1 O48 86.7(4) . . ?
O20 W1 O48 85.2(4) . . ?
O67 W1 O48 72.0(4) . . ?
O36 W1 O48 72.0(4) . . ?
O64 W2 O7 102.4(5) . . ?
O64 W2 O39 101.6(5) . . ?
O7 W2 O39 86.1(5) . . ?
O64 W2 O67 101.9(5) . . ?
O7 W2 O67 155.7(4) . . ?
O39 W2 O67 88.1(5) . . ?
O64 W2 O57 99.9(5) . . ?
O7 W2 O57 89.6(5) . . ?
O39 W2 O57 158.5(4) . . ?
O67 W2 O57 87.2(5) . . ?
O64 W2 O48 170.8(5) . . ?
O7 W2 O48 84.3(4) . . ?
O39 W2 O48 85.0(4) . . ?
O67 W2 O48 71.7(4) . . ?
O57 W2 O48 73.6(4) . . ?
O65 W3 O45 103.4(5) . . ?
O65 W3 O15 99.6(5) . . ?
O45 W3 O15 87.4(4) . . ?
O65 W3 O44 98.4(5) . . ?
O45 W3 O44 157.9(5) . . ?
O15 W3 O44 92.5(4) . . ?
O65 W3 O33 95.0(5) . . ?
O45 W3 O33 86.7(4) . . ?
O15 W3 O33 165.2(5) . . ?
O44 W3 O33 88.0(4) . . ?
O65 W3 O11 168.5(4) . . ?
O45 W3 O11 86.4(4) . . ?
O15 W3 O11 86.6(4) . . ?
O44 W3 O11 71.5(4) . . ?
O33 W3 O11 79.4(4) . . ?
O17 W4 O19 101.2(5) . . ?
O17 W4 O40 102.6(5) . . ?
O19 W4 O40 88.8(4) . . ?
O17 W4 O35 97.7(5) . . ?
O19 W4 O35 95.8(5) . . ?
O40 W4 O35 157.8(5) . . ?
O17 W4 O7 95.5(4) . . ?
O19 W4 O7 162.4(4) . . ?
O40 W4 O7 82.2(4) . . ?
O35 W4 O7 87.2(4) . . ?
O17 W4 O9 171.0(5) . . ?
O19 W4 O9 83.5(4) . . ?
O40 W4 O9 85.0(4) . . ?
O35 W4 O9 74.0(4) . . ?
O7 W4 O9 80.7(4) . . ?
O66 W5 O38 100.1(5) . . ?
O66 W5 O12 102.8(5) . . ?
O38 W5 O12 157.1(5) . . ?
O66 W5 O30 97.2(5) . . ?
O38 W5 O30 90.2(4) . . ?
O12 W5 O30 86.8(4) . . ?
O66 W5 O29 97.9(5) . . ?
O38 W5 O29 90.3(4) . . ?
O12 W5 O29 86.6(4) . . ?
O30 W5 O29 164.5(5) . . ?
O66 W5 O56 174.5(5) . . ?
O38 W5 O56 74.4(4) . . ?
O12 W5 O56 82.7(4) . . ?
O30 W5 O56 82.5(4) . . ?
O29 W5 O56 82.7(4) . . ?
O8 W6 O28 101.5(5) . . ?
O8 W6 O12 100.4(5) . . ?
O28 W6 O12 92.3(4) . . ?
O8 W6 O35 99.0(5) . . ?
O28 W6 O35 90.7(4) . . ?
O12 W6 O35 159.3(5) . . ?
O8 W6 O24 95.2(5) . . ?
O28 W6 O24 163.3(5) . . ?
O12 W6 O24 84.7(4) . . ?
O35 W6 O24 86.6(4) . . ?
O8 W6 O9 171.4(4) . . ?
O28 W6 O9 83.1(4) . . ?
O12 W6 O9 86.6(4) . . ?
O35 W6 O9 73.5(4) . . ?
O24 W6 O9 80.3(4) . . ?
O60 W7 O40 102.4(6) . . ?
O60 W7 O39 97.5(5) . . ?
O40 W7 O39 87.2(5) . . ?
O60 W7 O15 98.8(5) . . ?
O40 W7 O15 89.4(4) . . ?
O39 W7 O15 163.7(5) . . ?
O60 W7 O41 100.1(6) . . ?
O40 W7 O41 157.5(5) . . ?
O39 W7 O41 88.9(4) . . ?
O15 W7 O41 88.0(4) . . ?
O60 W7 O54 173.3(5) . . ?
O40 W7 O54 84.3(4) . . ?
O39 W7 O54 82.5(4) . . ?
O15 W7 O54 81.3(4) . . ?
O41 W7 O54 73.2(4) . . ?
O2 W8 O27 99.9(5) . . ?
O2 W8 O13 100.3(5) . . ?
O27 W8 O13 92.7(4) . . ?
O2 W8 O34 102.2(5) . . ?
O27 W8 O34 88.1(4) . . ?
O13 W8 O34 157.0(5) . . ?
O2 W8 O28 96.6(5) . . ?
O27 W8 O28 162.8(5) . . ?
O13 W8 O28 89.2(4) . . ?
O34 W8 O28 83.6(4) . . ?
O2 W8 O22 174.9(4) . . ?
O27 W8 O22 81.0(4) . . ?
O13 W8 O22 74.6(4) . . ?
O34 W8 O22 82.8(4) . . ?
O28 W8 O22 83.0(4) . . ?
O70 W9 O34 102.5(5) . . ?
O70 W9 O30 99.6(5) . . ?
O34 W9 O30 90.5(4) . . ?
O70 W9 O43 99.3(5) . . ?
O34 W9 O43 158.1(5) . . ?
O30 W9 O43 88.8(4) . . ?
O70 W9 O42 94.4(5) . . ?
O34 W9 O42 86.7(4) . . ?
O30 W9 O42 166.1(5) . . ?
O43 W9 O42 88.7(4) . . ?
O70 W9 O58 168.9(4) . . ?
O34 W9 O58 86.2(4) . . ?
O30 W9 O58 87.0(4) . . ?
O43 W9 O58 71.8(4) . . ?
O42 W9 O58 79.2(4) . . ?
O49 W10 O10 101.4(5) . . ?
O49 W10 O50 100.9(5) . . ?
O10 W10 O50 93.9(5) . . ?
O49 W10 O38 100.0(5) . . ?
O10 W10 O38 90.6(5) . . ?
O50 W10 O38 157.2(4) . . ?
O49 W10 O20 96.7(4) . . ?
O10 W10 O20 161.8(5) . . ?
O50 W10 O20 84.1(4) . . ?
O38 W10 O20 84.6(4) . . ?
O49 W10 O56 173.0(4) . . ?
O10 W10 O56 81.7(4) . . ?
O50 W10 O56 85.0(4) . . ?
O38 W10 O56 73.6(4) . . ?
O20 W10 O56 80.0(4) . . ?
O23 W11 O26 101.2(4) . . ?
O23 W11 O45 99.7(5) . . ?
O26 W11 O45 89.2(4) . . ?
O23 W11 O13 101.3(5) . . ?
O26 W11 O13 94.9(4) . . ?
O45 W11 O13 157.4(4) . . ?
O23 W11 O19 96.1(4) . . ?
O26 W11 O19 162.3(4) . . ?
O45 W11 O19 84.3(4) . . ?
O13 W11 O19 85.2(4) . . ?
O23 W11 O22 174.7(4) . . ?
O26 W11 O22 82.8(4) . . ?
O45 W11 O22 83.7(4) . . ?
O13 W11 O22 74.8(4) . . ?
O19 W11 O22 80.2(4) . . ?
O1 W12 O6 100.7(5) . . ?
O1 W12 O50 100.2(5) . . ?
O6 W12 O50 91.1(4) . . ?
O1 W12 O41 100.7(5) . . ?
O6 W12 O41 94.1(4) . . ?
O50 W12 O41 157.1(5) . . ?
O1 W12 O4 96.3(5) . . ?
O6 W12 O4 162.6(5) . . ?
O50 W12 O4 82.1(4) . . ?
O41 W12 O4 86.4(4) . . ?
O1 W12 O54 173.8(5) . . ?
O6 W12 O54 82.5(4) . . ?
O50 W12 O54 85.0(4) . . ?
O41 W12 O54 73.7(4) . . ?
O4 W12 O54 80.9(4) . . ?
O37 W13 O24 102.1(5) . . ?
O37 W13 O36 102.9(5) . . ?
O24 W13 O36 154.9(4) . . ?
O37 W13 O29 102.0(5) . . ?
O24 W13 O29 86.2(4) . . ?
O36 W13 O29 88.8(4) . . ?
O37 W13 O57 99.0(5) . . ?
O24 W13 O57 87.7(4) . . ?
O36 W13 O57 88.2(5) . . ?
O29 W13 O57 158.9(4) . . ?
O37 W13 O48 171.4(5) . . ?
O24 W13 O48 82.5(4) . . ?
O36 W13 O48 72.6(4) . . ?
O29 W13 O48 85.5(4) . . ?
O57 W13 O48 73.7(4) . . ?
O5 W14 O47 102.1(5) . . ?
O5 W14 O33 94.4(5) . . ?
O47 W14 O33 103.2(5) . . ?
O5 W14 O31 95.5(5) . . ?
O47 W14 O31 96.1(5) . . ?
O33 W14 O31 156.0(4) . . ?
O5 W14 O26 162.5(4) . . ?
O47 W14 O26 95.3(4) . . ?
O33 W14 O26 79.7(4) . . ?
O31 W14 O26 84.4(4) . . ?
O5 W14 O55 82.8(4) . . ?
O47 W14 O55 167.6(4) . . ?
O33 W14 O55 87.7(4) . . ?
O31 W14 O55 72.0(4) . . ?
O26 W14 O55 80.5(4) . . ?
O46 W15 O52 102.0(4) . . ?
O46 W15 O32 100.3(5) . . ?
O52 W15 O32 93.6(4) . . ?
O46 W15 O43 101.4(5) . . ?
O52 W15 O43 93.4(4) . . ?
O32 W15 O43 155.3(4) . . ?
O46 W15 O10 90.1(4) . . ?
O52 W15 O10 167.7(4) . . ?
O32 W15 O10 82.1(4) . . ?
O43 W15 O10 86.0(4) . . ?
O46 W15 O58 168.3(4) . . ?
O52 W15 O58 88.8(4) . . ?
O32 W15 O58 83.3(4) . . ?
O43 W15 O58 73.1(4) . . ?
O10 W15 O58 79.3(4) . . ?
O62 W16 O53 100.7(5) . . ?
O62 W16 O32 103.2(5) . . ?
O53 W16 O32 93.9(4) . . ?
O62 W16 O44 95.8(5) . . ?
O53 W16 O44 94.5(4) . . ?
O32 W16 O44 157.4(4) . . ?
O62 W16 O6 88.5(4) . . ?
O53 W16 O6 170.8(5) . . ?
O32 W16 O6 84.0(4) . . ?
O44 W16 O6 84.4(4) . . ?
O62 W16 O11 164.8(4) . . ?
O53 W16 O11 91.1(4) . . ?
O32 W16 O11 85.5(4) . . ?
O44 W16 O11 73.4(4) . . ?
O6 W16 O11 79.9(4) . . ?
O51 W17 O21 100.5(5) . . ?
O51 W17 O42 100.8(5) . . ?
O21 W17 O42 93.3(4) . . ?
O51 W17 O31 98.1(5) . . ?
O21 W17 O31 95.4(4) . . ?
O42 W17 O31 157.4(4) . . ?
O51 W17 O27 94.5(4) . . ?
O21 W17 O27 164.7(4) . . ?
O42 W17 O27 80.7(4) . . ?
O31 W17 O27 85.5(4) . . ?
O51 W17 O55 170.7(4) . . ?
O21 W17 O55 83.8(4) . . ?
O42 W17 O55 87.1(4) . . ?
O31 W17 O55 73.2(4) . . ?
O27 W17 O55 81.8(4) . . ?
O21 Nd1 O52 75.5(3) . . ?
O21 Nd1 O5 77.9(4) . . ?
O52 Nd1 O5 118.0(3) . . ?
O21 Nd1 O53 118.8(3) . . ?
O52 Nd1 O53 71.8(4) . . ?
O5 Nd1 O53 74.2(3) . . ?
O21 Nd1 O59 142.3(4) . . ?
O52 Nd1 O59 141.7(4) . . ?
O5 Nd1 O59 76.5(4) . . ?
O53 Nd1 O59 79.7(4) . . ?
O21 Nd1 O46 140.0(4) . 2_567 ?
O52 Nd1 O46 73.0(3) . 2_567 ?
O5 Nd1 O46 139.4(4) . 2_567 ?
O53 Nd1 O46 73.2(4) . 2_567 ?
O59 Nd1 O46 74.6(4) . 2_567 ?
O21 Nd1 O47 70.9(3) . 2_557 ?
O52 Nd1 O47 139.7(4) . 2_557 ?
O5 Nd1 O47 76.0(3) . 2_557 ?
O53 Nd1 O47 145.3(3) . 2_557 ?
O59 Nd1 O47 76.3(4) . 2_557 ?
O46 Nd1 O47 122.7(3) 2_567 2_557 ?
O21 Nd1 O16 76.5(4) . . ?
O52 Nd1 O16 77.0(3) . . ?
O5 Nd1 O16 145.5(4) . . ?
O53 Nd1 O16 139.1(4) . . ?
O59 Nd1 O16 112.0(4) . . ?
O46 Nd1 O16 72.9(4) 2_567 . ?
O47 Nd1 O16 74.1(3) 2_557 . ?
O62 Nd2 O51 112.3(3) . 1_655 ?
O62 Nd2 O68 118.0(5) . . ?
O51 Nd2 O68 129.7(5) 1_655 . ?
O62 Nd2 O18 70.3(4) . . ?
O51 Nd2 O18 125.5(4) 1_655 . ?
O68 Nd2 O18 73.6(5) . . ?
O62 Nd2 O14 139.2(5) . . ?
O51 Nd2 O14 71.7(4) 1_655 . ?
O68 Nd2 O14 70.3(5) . . ?
O18 Nd2 O14 75.1(5) . . ?
O62 Nd2 O69 68.5(5) . . ?
O51 Nd2 O69 135.8(5) 1_655 . ?
O68 Nd2 O69 68.2(6) . . ?
O18 Nd2 O69 97.2(5) . . ?
O14 Nd2 O69 138.2(5) . . ?
O62 Nd2 O3 72.3(4) . . ?
O51 Nd2 O3 69.1(4) 1_655 . ?
O68 Nd2 O3 127.0(5) . . ?
O18 Nd2 O3 142.6(5) . . ?
O14 Nd2 O3 137.8(4) . . ?
O69 Nd2 O3 69.7(5) . . ?
O62 Nd2 O25 138.9(4) . . ?
O51 Nd2 O25 72.0(4) 1_655 . ?
O68 Nd2 O25 71.1(5) . . ?
O18 Nd2 O25 142.6(4) . . ?
O14 Nd2 O25 81.8(5) . . ?
O69 Nd2 O25 80.8(5) . . ?
O3 Nd2 O25 71.8(4) . . ?
O62 Nd2 O61 71.6(4) . . ?
O51 Nd2 O61 64.8(4) 1_655 . ?
O68 Nd2 O61 131.3(5) . . ?
O18 Nd2 O61 65.4(4) . . ?
O14 Nd2 O61 74.6(4) . . ?
O69 Nd2 O61 140.0(5) . . ?
O3 Nd2 O61 101.7(4) . . ?
O25 Nd2 O61 135.3(4) . . ?
O58 P1 O22 111.1(6) . . ?
O58 P1 O55 108.0(5) . . ?
O22 P1 O55 109.5(6) . . ?
O58 P1 O11 109.8(6) . . ?
O22 P1 O11 111.3(6) . . ?
O55 P1 O11 107.1(6) . . ?
O56 P2 O9 111.3(6) . . ?
O56 P2 O54 112.1(6) . . ?
O9 P2 O54 111.1(6) . . ?
O56 P2 O48 107.3(5) . . ?
O9 P2 O48 108.1(5) . . ?
O54 P2 O48 106.6(6) . . ?
W1 O4 W12 148.5(7) . . ?
W14 O5 Nd1 137.1(5) . . ?
W12 O6 W16 162.7(6) . . ?
W2 O7 W4 153.2(6) . . ?
P2 O9 W4 129.6(6) . . ?
P2 O9 W6 126.7(6) . . ?
W4 O9 W6 91.2(4) . . ?
W10 O10 W15 162.0(7) . . ?
P1 O11 W16 129.1(6) . . ?
P1 O11 W3 127.4(6) . . ?
W16 O11 W3 93.3(4) . . ?
W5 O12 W6 151.5(6) . . ?
W8 O13 W11 122.1(6) . . ?
W3 O15 W7 161.8(7) . . ?
W4 O19 W11 164.8(7) . . ?
W1 O20 W10 145.8(6) . . ?
W17 O21 Nd1 135.7(5) . . ?
P1 O22 W11 125.7(6) . . ?
P1 O22 W8 126.3(6) . . ?
W11 O22 W8 88.4(4) . . ?
W13 O24 W6 152.5(6) . . ?
W11 O26 W14 153.6(6) . . ?
W8 O27 W17 153.1(6) . . ?
W6 O28 W8 161.8(6) . . ?
W13 O29 W5 149.6(6) . . ?
W9 O30 W5 160.7(6) . . ?
W14 O31 W17 119.6(5) . . ?
W15 O32 W16 142.3(5) . . ?
W14 O33 W3 152.7(6) . . ?
W9 O34 W8 148.6(6) . . ?
W4 O35 W6 120.4(6) . . ?
W13 O36 W1 123.3(5) . . ?
W5 O38 W10 123.0(6) . . ?
W7 O39 W2 148.8(7) . . ?
W7 O40 W4 152.4(6) . . ?
W12 O41 W7 122.5(6) . . ?
W17 O42 W9 153.1(6) . . ?
W15 O43 W9 122.8(5) . . ?
W3 O44 W16 121.5(6) . . ?
W3 O45 W11 147.6(5) . . ?
W15 O46 Nd1 155.4(6) . 2_567 ?
W14 O47 Nd1 137.0(5) . 2_557 ?
P2 O48 W1 123.6(6) . . ?
P2 O48 W13 124.5(6) . . ?
W1 O48 W13 92.0(3) . . ?
P2 O48 W2 123.9(6) . . ?
W1 O48 W2 92.3(3) . . ?
W13 O48 W2 90.8(3) . . ?
W12 O50 W10 156.6(6) . . ?
W17 O51 Nd2 153.1(6) . 1_455 ?
W15 O52 Nd1 157.9(6) . . ?
W16 O53 Nd1 156.2(6) . . ?
P2 O54 W12 129.6(6) . . ?
P2 O54 W7 128.0(6) . . ?
W12 O54 W7 90.1(4) . . ?
P1 O55 W17 126.6(6) . . ?
P1 O55 W14 126.5(5) . . ?
W17 O55 W14 93.7(3) . . ?
P2 O56 W10 128.6(6) . . ?
P2 O56 W5 129.2(6) . . ?
W10 O56 W5 88.6(3) . . ?
W13 O57 W2 121.7(5) . . ?
P1 O58 W15 129.0(6) . . ?
P1 O58 W9 127.1(6) . . ?
W15 O58 W9 92.2(3) . . ?
W16 O62 Nd2 156.7(6) . . ?
W2 O67 W1 124.0(5) . . ?
C1 N1 C5 128.4(17) . . ?
C1 N1 H1 115.8 . . ?
C5 N1 H1 115.8 . . ?
C6 N2 C10 124(2) . . ?
C6 N2 H2 118.1 . . ?
C10 N2 H2 118.1 . . ?
N1 C1 C2 117.9(17) . . ?
N1 C1 H1A 121.1 . . ?
C2 C1 H1A 121.1 . . ?
C1 C2 C3 119(2) . . ?
C1 C2 H2A 120.7 . . ?
C3 C2 H2A 120.7 . . ?
C4 C3 C2 119.0(17) . . ?
C4 C3 C8 123.3(14) . . ?
C2 C3 C8 117.8(17) . . ?
C3 C4 C5 121.0(16) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
N1 C5 C4 115.0(17) . . ?
N1 C5 H5 122.5 . . ?
C4 C5 H5 122.5 . . ?
N2 C6 C7 121(2) . . ?
N2 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C6 C7 C8 116.8(18) . . ?
C6 C7 H7 121.6 . . ?
C8 C7 H7 121.6 . . ?
C7 C8 C9 119.9(17) . . ?
C7 C8 C3 120.5(15) . . ?
C9 C8 C3 119.6(17) . . ?
C10 C9 C8 119(2) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
N2 C10 C9 118.5(19) . . ?
N2 C10 H10 120.7 . . ?
C9 C10 H10 120.7 . . ?
C15 N3 C11 122.6(17) . . ?
C15 N3 H3 118.7 . . ?
C11 N3 H3 118.7 . . ?
C16 N4 C20 122.2(16) . . ?
C16 N4 H4A 118.9 . . ?
C20 N4 H4A 118.9 . . ?
N3 C11 C12 121.0(19) . . ?
N3 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C11 C12 C13 117.4(17) . . ?
C11 C12 H12 121.3 . . ?
C13 C12 H12 121.3 . . ?
C14 C13 C12 119.7(15) . . ?
C14 C13 C18 122.6(15) . . ?
C12 C13 C18 117.6(15) . . ?
C13 C14 C15 119.0(17) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
N3 C15 C14 120.0(18) . . ?
N3 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
N4 C16 C17 121.1(19) . . ?
N4 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C18 C17 C16 119.0(19) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C17 C18 C19 121.3(16) . . ?
C17 C18 C13 119.3(17) . . ?
C19 C18 C13 119.4(16) . . ?
C18 C19 C20 118.1(18) . . ?
C18 C19 H19 120.9 . . ?
C20 C19 H19 120.9 . . ?
N4 C20 C19 118.3(19) . . ?
N4 C20 H20 120.8 . . ?
C19 C20 H20 120.8 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 O63 1.704(11) . ?
W1 O4 1.864(11) . ?
W1 O20 1.876(10) . ?
W1 O67 1.939(10) . ?
W1 O36 1.964(11) . ?
W1 O48 2.351(10) . ?
W2 O64 1.705(11) . ?
W2 O7 1.855(11) . ?
W2 O39 1.913(10) . ?
W2 O67 1.923(11) . ?
W2 O57 1.936(11) . ?
W2 O48 2.375(10) . ?
W3 O65 1.692(12) . ?
W3 O45 1.889(10) . ?
W3 O15 1.890(10) . ?
W3 O44 1.905(10) . ?
W3 O33 1.973(9) . ?
W3 O11 2.382(10) . ?
W4 O17 1.716(11) . ?
W4 O19 1.812(10) . ?
W4 O40 1.919(12) . ?
W4 O35 1.930(12) . ?
W4 O7 1.990(10) . ?
W4 O9 2.338(10) . ?
W5 O66 1.697(12) . ?
W5 O38 1.880(11) . ?
W5 O12 1.888(10) . ?
W5 O30 1.909(9) . ?
W5 O29 1.919(9) . ?
W5 O56 2.400(11) . ?
W6 O8 1.699(12) . ?
W6 O28 1.856(9) . ?
W6 O12 1.899(10) . ?
W6 O35 1.934(11) . ?
W6 O24 1.969(9) . ?
W6 O9 2.357(11) . ?
W7 O60 1.680(13) . ?
W7 O40 1.877(12) . ?
W7 O39 1.902(9) . ?
W7 O15 1.911(9) . ?
W7 O41 1.924(11) . ?
W7 O54 2.375(11) . ?
W8 O2 1.705(11) . ?
W8 O27 1.819(9) . ?
W8 O13 1.903(11) . ?
W8 O34 1.919(10) . ?
W8 O28 1.947(9) . ?
W8 O22 2.396(11) . ?
W9 O70 1.713(12) . ?
W9 O34 1.872(10) . ?
W9 O30 1.881(9) . ?
W9 O43 1.946(10) . ?
W9 O42 1.966(9) . ?
W9 O58 2.371(11) . ?
W10 O49 1.691(11) . ?
W10 O10 1.817(10) . ?
W10 O50 1.894(11) . ?
W10 O38 1.933(11) . ?
W10 O20 2.019(9) . ?
W10 O56 2.399(10) . ?
W11 O23 1.710(10) . ?
W11 O26 1.778(9) . ?
W11 O45 1.900(11) . ?
W11 O13 1.907(12) . ?
W11 O19 2.009(10) . ?
W11 O22 2.387(10) . ?
W12 O1 1.736(12) . ?
W12 O6 1.782(9) . ?
W12 O50 1.887(11) . ?
W12 O41 1.904(10) . ?
W12 O4 2.004(10) . ?
W12 O54 2.367(11) . ?
W13 O37 1.731(11) . ?
W13 O24 1.864(10) . ?
W13 O36 1.896(11) . ?
W13 O29 1.904(10) . ?
W13 O57 1.935(11) . ?
W13 O48 2.372(10) . ?
W14 O5 1.741(11) . ?
W14 O47 1.762(10) . ?
W14 O33 1.905(10) . ?
W14 O31 1.932(11) . ?
W14 O26 2.076(9) . ?
W14 O55 2.321(10) . ?
W15 O46 1.743(10) . ?
W15 O52 1.755(9) . ?
W15 O32 1.911(10) . ?
W15 O43 1.917(11) . ?
W15 O10 2.016(9) . ?
W15 O58 2.336(10) . ?
W16 O62 1.747(11) . ?
W16 O53 1.749(9) . ?
W16 O32 1.915(10) . ?
W16 O44 1.963(11) . ?
W16 O6 2.072(9) . ?
W16 O11 2.258(10) . ?
W17 O51 1.734(11) . ?
W17 O21 1.778(10) . ?
W17 O42 1.880(10) . ?
W17 O31 1.938(10) . ?
W17 O27 2.048(10) . ?
W17 O55 2.265(10) . ?
Nd1 O21 2.388(11) . ?
Nd1 O52 2.399(9) . ?
Nd1 O5 2.429(11) . ?
Nd1 O53 2.430(10) . ?
Nd1 O59 2.468(12) . ?
Nd1 O46 2.483(11) 2_567 ?
Nd1 O47 2.552(9) 2_557 ?
Nd1 O16 2.569(12) . ?
Nd2 O62 2.403(11) . ?
Nd2 O51 2.405(10) 1_655 ?
Nd2 O68 2.475(13) . ?
Nd2 O18 2.482(13) . ?
Nd2 O14 2.509(15) . ?
Nd2 O69 2.522(14) . ?
Nd2 O3 2.527(13) . ?
Nd2 O25 2.589(15) . ?
Nd2 O61 2.764(12) . ?
P1 O58 1.523(11) . ?
P1 O22 1.526(11) . ?
P1 O55 1.539(9) . ?
P1 O11 1.550(11) . ?
P2 O56 1.501(11) . ?
P2 O9 1.514(11) . ?
P2 O54 1.530(11) . ?
P2 O48 1.586(9) . ?
O46 Nd1 2.483(11) 2_567 ?
O47 Nd1 2.552(9) 2_557 ?
O51 Nd2 2.405(10) 1_455 ?
N1 C1 1.30(3) . ?
N1 C5 1.33(2) . ?
N1 H1 0.8600 . ?
N2 C6 1.33(2) . ?
N2 C10 1.33(3) . ?
N2 H2 0.8600 . ?
C1 C2 1.40(3) . ?
C1 H1A 0.9300 . ?
C2 C3 1.41(2) . ?
C2 H2A 0.9300 . ?
C3 C4 1.38(3) . ?
C3 C8 1.49(2) . ?
C4 C5 1.41(2) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.36(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.40(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.43(2) . ?
C9 C10 1.35(3) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
N3 C15 1.31(3) . ?
N3 C11 1.34(3) . ?
N3 H3 0.8600 . ?
N4 C16 1.33(2) . ?
N4 C20 1.34(3) . ?
N4 H4A 0.8600 . ?
C11 C12 1.37(2) . ?
C11 H11 0.9300 . ?
C12 C13 1.42(2) . ?
C12 H12 0.9300 . ?
C13 C14 1.36(2) . ?
C13 C18 1.52(2) . ?
C14 C15 1.39(2) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.35(2) . ?
C16 H16 0.9300 . ?
C17 C18 1.35(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.38(3) . ?
C19 C20 1.40(2) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
|
1101173.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-16 16:15:24 +0200 (Wed, 16 Mar 2016) $
#$Revision: 178225 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/11/1101173.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101173
loop_
_publ_author_name
'Lu, Ying'
'Xu, Yan'
'Li, Yangguang'
'Wang, Enbo'
'Xu, Xinxin'
'Ma, Ying'
_publ_section_title
;
New Polyoxometalate Compounds Built up of Lacunary Wells--Dawson Anions
and Trivalent Lanthanide Cations
;
_journal_coden_ASTM INOCAJ
_journal_issue 5
_journal_name_full 'Inorganic Chemistry'
_journal_page_first 2055
_journal_page_last 2060
_journal_paper_doi 10.1021/ic0515857
_journal_volume 45
_journal_year 2006
_chemical_formula_sum 'C20 H47 La2 N4 O74.5 P2 W17'
_chemical_formula_weight 5000.83
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL-97
_cell_angle_alpha 88.25(3)
_cell_angle_beta 76.11(3)
_cell_angle_gamma 64.29(3)
_cell_formula_units_Z 2
_cell_length_a 12.970(3)
_cell_length_b 13.015(3)
_cell_length_c 25.484(5)
_cell_measurement_temperature 293(2)
_cell_volume 3749.1(13)
_computing_cell_refinement 'RAPID AUTO'
_computing_data_collection 'RAPID AUTO'
_computing_data_reduction 'RAPID AUTO'
_computing_molecular_graphics 'Bruker SHELXTL'
_computing_publication_material 'Bruker SHELXTL'
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature 293(2)
_diffrn_detector_area_resol_mean 0.01
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type 'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method Oscillation
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source 'Rotation anode'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0746
_diffrn_reflns_av_sigmaI/netI 0.1007
_diffrn_reflns_limit_h_max 15
_diffrn_reflns_limit_h_min -15
_diffrn_reflns_limit_k_max 15
_diffrn_reflns_limit_k_min -15
_diffrn_reflns_limit_l_max 30
_diffrn_reflns_limit_l_min -30
_diffrn_reflns_number 28642
_diffrn_reflns_theta_full 25.00
_diffrn_reflns_theta_max 25.00
_diffrn_reflns_theta_min 3.13
_diffrn_standards_decay_% none
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time 0
_diffrn_standards_number 0
_exptl_absorpt_coefficient_mu 27.238
_exptl_absorpt_correction_T_max 0.0450
_exptl_absorpt_correction_T_min 0.0343
_exptl_absorpt_correction_type empirical
_exptl_crystal_colour colorless
_exptl_crystal_density_diffrn 4.430
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description block
_exptl_crystal_F_000 4386
_exptl_crystal_size_max 0.38
_exptl_crystal_size_mid 0.35
_exptl_crystal_size_min 0.30
_refine_diff_density_max 2.625
_refine_diff_density_min -3.547
_refine_diff_density_rms 0.523
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.033
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 1090
_refine_ls_number_reflns 13085
_refine_ls_number_restraints 726
_refine_ls_restrained_S_all 1.011
_refine_ls_R_factor_all 0.0656
_refine_ls_R_factor_gt 0.0500
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0438P)^2^+31.2826P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1103
_refine_ls_wR_factor_ref 0.1173
_reflns_number_gt 10405
_reflns_number_total 13085
_reflns_threshold_expression >2sigma(I)
_cod_data_source_file ic0515857si20060104_092433.cif
_cod_data_source_block 4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
;
_cod_original_formula_sum 'C20 H47 La2 N4 O74.50 P2 W17'
_cod_database_code 1101173
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 1.16823(5) 0.29405(5) 0.08903(3) 0.00968(15) Uani 1 1 d . . .
W2 W 0.90219(5) 0.50794(5) 0.09232(3) 0.00928(15) Uani 1 1 d . . .
W3 W 0.63136(5) 0.48734(5) 0.17684(3) 0.01026(16) Uani 1 1 d . . .
W4 W 0.73269(5) 0.24195(5) 0.09856(3) 0.00959(15) Uani 1 1 d . . .
W5 W 1.02104(5) 0.00789(5) 0.09229(3) 0.00840(15) Uani 1 1 d . . .
W6 W 1.19230(5) 0.03846(5) 0.16615(3) 0.00961(15) Uani 1 1 d . . .
W7 W 1.09575(5) 0.31169(5) 0.24143(3) 0.01039(15) Uani 1 1 d . . .
W8 W 0.83122(5) 0.52488(5) 0.24441(3) 0.01015(15) Uani 1 1 d . . .
W9 W 0.50154(5) 0.37852(6) 0.30117(3) 0.01300(16) Uani 1 1 d . . .
W10 W 0.58990(5) 0.13714(6) 0.22362(3) 0.01216(16) Uani 1 1 d . . .
W11 W 0.88438(5) -0.10306(5) 0.21566(3) 0.01066(16) Uani 1 1 d . . .
W12 W 1.06333(5) -0.08094(5) 0.28540(3) 0.01151(16) Uani 1 1 d . . .
W13 W 0.97152(5) 0.19082(5) 0.36275(3) 0.01032(15) Uani 1 1 d . . .
W14 W 0.70634(5) 0.41061(5) 0.36992(3) 0.01149(16) Uani 1 1 d . . .
W15 W 0.56166(5) 0.22045(6) 0.42068(3) 0.01354(17) Uani 1 1 d . . .
W16 W 0.64747(5) -0.02660(6) 0.34419(3) 0.01223(16) Uani 1 1 d . . .
W17 W 0.82987(5) -0.00035(6) 0.41327(3) 0.01304(17) Uani 1 1 d . . .
La1 La 1.01374(7) 0.25053(7) -0.01678(4) 0.0100(2) Uani 1 1 d . . .
La2 La 1.49882(7) 0.25283(8) 0.01254(4) 0.0146(2) Uani 1 1 d . . .
P1 P 0.9238(3) 0.2718(3) 0.16413(19) 0.0110(9) Uani 1 1 d . . .
P2 P 0.7810(3) 0.1526(3) 0.29825(19) 0.0110(9) Uani 1 1 d U . .
O1 O 1.3048(9) 0.3007(10) 0.0721(6) 0.020(3) Uani 1 1 d U . .
O2 O 0.8744(9) 0.6492(9) 0.0784(5) 0.013(3) Uani 1 1 d U . .
O3 O 0.8706(10) 0.3699(11) -0.0729(6) 0.026(3) Uani 1 1 d U . .
O4 O 1.2088(8) 0.0822(10) -0.0752(5) 0.018(3) Uani 1 1 d U . .
O5 O 1.0700(8) 0.4541(9) 0.0865(5) 0.010(2) Uani 1 1 d U . .
O6 O 0.9217(8) 0.4455(9) 0.0297(5) 0.016(3) Uani 1 1 d U . .
O7 O 1.1651(8) 0.2509(9) 0.0242(5) 0.012(3) Uani 1 1 d U . .
O8 O 1.1374(8) 0.3338(9) 0.1691(5) 0.009(2) Uani 1 1 d U . .
O9 O 0.8870(8) 0.5350(9) 0.1727(5) 0.010(2) Uani 1 1 d U . .
O10 O 0.7493(9) 0.5169(9) 0.1221(5) 0.015(3) Uani 1 1 d U . .
O11 O 0.8233(8) 0.2788(9) 0.0464(5) 0.012(2) Uani 1 1 d U . .
O12 O 1.0520(8) 0.0953(9) 0.0422(5) 0.010(2) Uani 1 1 d U . .
O13 O 1.2104(8) 0.1458(9) 0.1134(5) 0.012(3) Uani 1 1 d U . .
O14 O 0.5173(9) 0.6147(10) 0.1756(6) 0.021(3) Uani 1 1 d U . .
O15 O 0.6532(9) 0.2075(9) 0.0622(5) 0.015(3) Uani 1 1 d U . .
O16 O 1.0461(8) -0.1105(9) 0.0531(5) 0.009(2) Uani 1 1 d U . .
O17 O 1.3410(8) -0.0432(9) 0.1588(5) 0.013(2) Uani 1 1 d U . .
O18 O 1.2115(9) 0.3136(11) 0.2611(6) 0.023(3) Uani 1 1 d U . .
O19 O 0.7706(9) 0.6648(9) 0.2703(5) 0.016(3) Uani 1 1 d U . .
O20 O 0.6194(8) 0.4002(9) 0.1222(5) 0.011(2) Uani 1 1 d U . .
O21 O 0.8508(8) 0.0954(9) 0.1039(5) 0.010(2) Uani 1 1 d U . .
O22 O 1.1709(8) -0.0424(9) 0.1108(5) 0.010(2) Uani 1 1 d U . .
O23 O 1.1540(8) 0.1523(8) 0.2199(5) 0.008(2) Uani 1 1 d U . .
O24 O 0.9824(9) 0.4646(9) 0.2603(5) 0.014(3) Uani 1 1 d U . .
O25 O 0.6954(8) 0.5196(9) 0.2285(5) 0.011(2) Uani 1 1 d U . .
O26 O 0.9787(8) 0.3195(9) 0.1150(5) 0.012(3) Uani 1 1 d U . .
O27 O 0.7960(8) 0.3021(9) 0.1614(5) 0.011(2) Uani 1 1 d U . .
O28 O 0.9971(8) 0.1407(9) 0.1584(5) 0.008(2) Uani 1 1 d U . .
O29 O 0.9238(8) 0.3244(9) 0.2177(5) 0.013(2) Uani 1 1 d U . .
O30 O 0.7815(9) 0.4643(9) 0.3150(5) 0.014(3) Uani 1 1 d U . .
O31 O 0.5547(8) 0.4249(9) 0.2305(5) 0.013(3) Uani 1 1 d U . .
O32 O 0.6373(9) 0.2091(9) 0.1687(5) 0.018(3) Uani 1 1 d U . .
O33 O 0.9727(8) -0.0619(9) 0.1609(5) 0.010(2) Uani 1 1 d U . .
O34 O 1.1333(8) -0.0419(9) 0.2175(5) 0.012(3) Uani 1 1 d U . .
O35 O 1.0217(9) 0.2711(10) 0.3108(5) 0.020(3) Uani 1 1 d U . .
O36 O 0.3650(10) 0.4904(11) 0.3212(6) 0.026(3) Uani 1 1 d U . .
O37 O 0.5073(9) 0.0909(9) 0.1960(5) 0.018(3) Uani 1 1 d U . .
O38 O 0.8938(9) -0.2225(9) 0.1859(5) 0.018(3) Uani 1 1 d U . .
O39 O 1.1881(9) -0.1843(9) 0.2983(5) 0.017(3) Uani 1 1 d U . .
O40 O 1.0635(9) 0.1703(10) 0.4049(5) 0.019(3) Uani 1 1 d U . .
O41 O 0.6346(9) 0.5276(9) 0.4161(5) 0.016(3) Uani 1 1 d U . .
O42 O 0.4691(8) 0.2755(9) 0.2642(5) 0.016(3) Uani 1 1 d U . .
O43 O 0.7414(9) 0.0075(10) 0.2058(5) 0.020(3) Uani 1 1 d U . .
O44 O 1.0188(8) -0.1715(9) 0.2482(5) 0.013(2) Uani 1 1 d U . .
O45 O 1.0537(9) 0.0551(9) 0.3168(5) 0.016(3) Uani 1 1 d U . .
O46 O 0.8405(9) 0.3319(10) 0.4015(5) 0.018(3) Uani 1 1 d U . .
O47 O 0.5924(8) 0.4304(9) 0.3297(5) 0.011(2) Uani 1 1 d U . .
O48 O 0.4930(9) 0.2960(9) 0.3637(5) 0.014(3) Uani 1 1 d U . .
O49 O 0.5773(9) 0.0621(9) 0.2926(5) 0.014(3) Uani 1 1 d U . .
O50 O 0.7879(9) -0.1076(9) 0.2901(5) 0.015(3) Uani 1 1 d U . .
O51 O 0.9557(9) -0.0804(10) 0.3511(5) 0.019(3) Uani 1 1 d U . .
O52 O 0.8860(9) 0.1111(9) 0.4053(5) 0.013(3) Uani 1 1 d U . .
O53 O 0.6355(9) 0.3178(9) 0.4128(5) 0.014(2) Uani 1 1 d U . .
O54 O 0.7463(9) -0.0789(10) 0.3956(5) 0.016(3) Uani 1 1 d U . .
O55 O 0.5379(8) 0.0916(9) 0.4017(5) 0.012(3) Uani 1 1 d U . .
O56 O 0.6796(9) 0.1163(9) 0.4555(5) 0.015(3) Uani 1 1 d U . .
O57 O 0.8855(10) -0.0733(10) 0.4653(5) 0.019(3) Uani 1 1 d U . .
O58 O 0.4468(9) 0.2818(10) 0.4761(5) 0.021(3) Uani 1 1 d U . .
O59 O 0.5875(10) -0.1215(10) 0.3555(5) 0.021(3) Uani 1 1 d U . .
O60 O 0.7276(8) 0.1055(9) 0.3480(5) 0.012(3) Uani 1 1 d U . .
O61 O 0.6854(8) 0.2136(9) 0.2691(5) 0.010(2) Uani 1 1 d U . .
O62 O 0.8858(9) 0.0493(9) 0.2633(5) 0.013(3) Uani 1 1 d U . .
O63 O 0.8229(8) 0.2342(9) 0.3174(5) 0.010(2) Uani 1 1 d U . .
O64 O 1.4040(12) 0.1503(14) -0.0296(8) 0.047(4) Uani 1 1 d U . .
O65 O 1.3416(12) 0.4293(13) -0.0207(6) 0.039(4) Uani 1 1 d U . .
O66 O 1.5619(14) 0.2424(14) -0.0889(7) 0.056(5) Uani 1 1 d U . .
O67 O 1.6238(13) 0.3627(14) -0.0204(8) 0.058(5) Uani 1 1 d U . .
O68 O 1.6652(10) 0.0524(12) -0.0174(6) 0.032(3) Uani 1 1 d U . .
O69 O 1.4317(10) 0.4287(11) 0.0792(6) 0.027(3) Uani 1 1 d U . .
O70 O 1.4872(10) 0.0893(11) 0.0843(6) 0.027(3) Uani 1 1 d U . .
OW1 O 0.6757(13) 0.8241(14) 0.1548(7) 0.047(4) Uani 1 1 d U . .
OW2 O 0.7754(13) 0.2857(15) -0.1370(8) 0.054(5) Uani 1 1 d U . .
OW3 O 0.3843(15) 1.0057(17) 0.4652(9) 0.047(6) Uani 0.75 1 d PU . .
OW4 O 0.7471(17) 0.5023(17) 0.5380(10) 0.046(5) Uani 0.75 1 d PU . .
OW5 O 1.337(2) 0.400(3) 0.1803(14) 0.045(8) Uani 0.50 1 d PU . .
OW6 O 1.271(2) -0.391(3) 0.2253(14) 0.041(7) Uani 0.50 1 d PU . .
N1 N 0.2339(11) 0.7345(12) 0.4920(6) 0.018(3) Uani 1 1 d U . .
H1 H 0.2085 0.7136 0.5228 0.018 Uiso 1 1 calc R . .
N2 N 0.4536(14) 0.9157(14) 0.2527(8) 0.033(4) Uani 1 1 d U . .
H2 H 0.4841 0.9370 0.2232 0.033 Uiso 1 1 calc R . .
C1 C 0.1567(15) 0.8173(16) 0.4715(9) 0.025(4) Uani 1 1 d U . .
H1A H 0.0763 0.8488 0.4885 0.025 Uiso 1 1 calc R . .
C2 C 0.1981(15) 0.8562(16) 0.4242(8) 0.024(4) Uani 1 1 d U . .
H2A H 0.1452 0.9189 0.4107 0.024 Uiso 1 1 calc R . .
C3 C 0.3127(13) 0.8065(15) 0.3967(8) 0.018(4) Uani 1 1 d U . .
C4 C 0.3880(17) 0.7153(18) 0.4182(9) 0.035(5) Uani 1 1 d U . .
H4 H 0.4667 0.6759 0.3991 0.035 Uiso 1 1 calc R . .
C5 C 0.3489(18) 0.6807(18) 0.4682(10) 0.039(6) Uani 1 1 d U . .
H5 H 0.4008 0.6224 0.4842 0.039 Uiso 1 1 calc R . .
C6 C 0.3666(15) 0.9948(18) 0.2896(9) 0.030(5) Uani 1 1 d U . .
H6 H 0.3407 1.0719 0.2837 0.030 Uiso 1 1 calc R . .
C7 C 0.3143(15) 0.9620(17) 0.3371(9) 0.027(5) Uani 1 1 d U . .
H7 H 0.2501 1.0160 0.3624 0.027 Uiso 1 1 calc R . .
C8 C 0.3598(13) 0.8478(15) 0.3459(8) 0.017(4) Uani 1 1 d U . .
C9 C 0.4515(15) 0.7643(17) 0.3046(9) 0.028(5) Uani 1 1 d U . .
H9 H 0.4793 0.6863 0.3087 0.028 Uiso 1 1 calc R . .
C10 C 0.4956(17) 0.8036(19) 0.2598(10) 0.037(5) Uani 1 1 d U . .
H10 H 0.5573 0.7516 0.2329 0.037 Uiso 1 1 calc R . .
N3 N 0.9061(14) 0.6886(14) 0.3388(8) 0.034(4) Uani 1 1 d U . .
H3 H 0.8695 0.7498 0.3240 0.034 Uiso 1 1 calc R . .
N4 N 1.2196(15) 0.2147(14) 0.4584(8) 0.035(4) Uani 1 1 d U . .
H4A H 1.2602 0.1561 0.4736 0.035 Uiso 1 1 calc R . .
C11 C 0.8419(17) 0.6501(18) 0.3729(10) 0.033(5) Uani 1 1 d U . .
H11 H 0.7599 0.6847 0.3792 0.033 Uiso 1 1 calc R . .
C12 C 0.9012(14) 0.5527(15) 0.4004(8) 0.020(4) Uani 1 1 d U . .
H12 H 0.8585 0.5257 0.4270 0.020 Uiso 1 1 calc R . .
C13 C 1.0269(15) 0.4983(16) 0.3862(9) 0.024(4) Uani 1 1 d U . .
C14 C 1.0823(18) 0.5497(16) 0.3479(10) 0.034(5) Uani 1 1 d U . .
H14 H 1.1645 0.5182 0.3381 0.034 Uiso 1 1 calc R . .
C15 C 1.0208(17) 0.6424(18) 0.3250(10) 0.036(5) Uani 1 1 d U . .
H15 H 1.0601 0.6740 0.2993 0.036 Uiso 1 1 calc R . .
C16 C 1.2686(18) 0.2280(18) 0.4092(10) 0.035(5) Uani 1 1 d U . .
H16 H 1.3445 0.1754 0.3914 0.035 Uiso 1 1 calc R . .
C17 C 1.2038(16) 0.3239(16) 0.3835(9) 0.027(5) Uani 1 1 d U . .
H17 H 1.2353 0.3361 0.3484 0.027 Uiso 1 1 calc R . .
C18 C 1.0923(16) 0.3986(16) 0.4125(9) 0.028(5) Uani 1 1 d U . .
C19 C 1.0462(18) 0.3758(16) 0.4645(9) 0.033(5) Uani 1 1 d U . .
H19 H 0.9695 0.4244 0.4835 0.033 Uiso 1 1 calc R . .
C20 C 1.111(2) 0.286(2) 0.4868(11) 0.047(6) Uani 1 1 d U . .
H20 H 1.0811 0.2720 0.5219 0.047 Uiso 1 1 calc R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
W1 0.0112(3) 0.0132(3) 0.0063(4) 0.0020(3) -0.0014(3) -0.0074(3)
W2 0.0142(3) 0.0087(3) 0.0064(4) 0.0025(3) -0.0022(3) -0.0067(3)
W3 0.0119(3) 0.0093(3) 0.0098(4) 0.0016(3) -0.0030(3) -0.0048(3)
W4 0.0115(3) 0.0100(3) 0.0086(4) 0.0022(3) -0.0040(3) -0.0053(3)
W5 0.0114(3) 0.0088(3) 0.0061(4) 0.0011(3) -0.0024(3) -0.0055(2)
W6 0.0106(3) 0.0104(3) 0.0086(4) 0.0012(3) -0.0029(3) -0.0050(2)
W7 0.0137(3) 0.0133(3) 0.0061(4) 0.0008(3) -0.0024(3) -0.0077(3)
W8 0.0146(3) 0.0101(3) 0.0071(4) 0.0008(3) -0.0027(3) -0.0066(3)
W9 0.0108(3) 0.0140(3) 0.0122(4) 0.0024(3) -0.0016(3) -0.0044(3)
W10 0.0130(3) 0.0151(3) 0.0114(4) 0.0043(3) -0.0038(3) -0.0088(3)
W11 0.0137(3) 0.0108(3) 0.0081(4) 0.0021(3) -0.0011(3) -0.0068(3)
W12 0.0134(3) 0.0105(3) 0.0101(4) 0.0014(3) -0.0027(3) -0.0049(3)
W13 0.0135(3) 0.0114(3) 0.0066(4) 0.0014(3) -0.0024(3) -0.0060(3)
W14 0.0139(3) 0.0107(3) 0.0078(4) 0.0005(3) -0.0005(3) -0.0046(3)
W15 0.0144(3) 0.0141(3) 0.0096(4) 0.0016(3) 0.0017(3) -0.0065(3)
W16 0.0137(3) 0.0144(3) 0.0094(4) 0.0033(3) -0.0003(3) -0.0085(3)
W17 0.0162(3) 0.0148(3) 0.0091(4) 0.0058(3) -0.0031(3) -0.0081(3)
La1 0.0125(4) 0.0104(4) 0.0092(5) 0.0017(4) -0.0028(4) -0.0070(4)
La2 0.0129(4) 0.0190(5) 0.0116(6) 0.0015(4) -0.0020(4) -0.0074(4)
P1 0.0126(18) 0.012(2) 0.009(2) 0.0044(18) -0.0016(17) -0.0071(17)
P2 0.0084(16) 0.0116(19) 0.011(2) 0.0034(17) 0.0033(15) -0.0062(15)
O1 0.019(5) 0.021(5) 0.025(7) 0.006(5) -0.007(5) -0.012(4)
O2 0.017(5) 0.014(5) 0.007(6) 0.000(4) 0.001(4) -0.007(4)
O3 0.026(3) 0.026(3) 0.026(3) 0.0024(10) -0.0067(12) -0.0114(15)
O4 0.008(4) 0.026(6) 0.017(6) -0.006(5) 0.001(4) -0.007(4)
O5 0.009(3) 0.013(3) 0.009(3) 0.003(2) 0.000(2) -0.008(2)
O6 0.010(4) 0.013(5) 0.018(6) -0.002(5) 0.002(4) -0.002(4)
O7 0.010(4) 0.018(5) 0.015(6) 0.004(5) -0.007(4) -0.010(4)
O8 0.010(3) 0.011(4) 0.007(4) 0.004(3) -0.004(3) -0.005(3)
O9 0.015(4) 0.010(4) 0.004(4) 0.000(3) -0.003(3) -0.004(3)
O10 0.018(5) 0.011(5) 0.014(6) 0.002(4) -0.009(4) -0.003(4)
O11 0.010(3) 0.017(4) 0.012(4) 0.004(3) 0.000(3) -0.009(3)
O12 0.010(3) 0.012(4) 0.009(4) 0.005(3) -0.006(3) -0.004(3)
O13 0.013(4) 0.017(5) 0.008(6) 0.001(4) -0.001(4) -0.008(4)
O14 0.019(5) 0.020(5) 0.023(7) 0.000(5) -0.001(5) -0.009(4)
O15 0.020(5) 0.018(5) 0.013(6) 0.009(5) -0.010(4) -0.011(4)
O16 0.008(3) 0.011(3) 0.008(3) 0.002(2) 0.001(2) -0.006(2)
O17 0.012(3) 0.016(3) 0.011(3) 0.000(3) -0.002(2) -0.006(2)
O18 0.018(5) 0.029(6) 0.017(6) -0.002(5) -0.001(5) -0.006(5)
O19 0.012(4) 0.007(5) 0.026(7) 0.002(5) -0.001(4) -0.002(4)
O20 0.011(3) 0.014(4) 0.012(4) 0.005(3) -0.001(3) -0.010(3)
O21 0.012(4) 0.012(5) 0.009(6) -0.004(4) 0.002(4) -0.010(4)
O22 0.015(4) 0.014(5) 0.005(5) 0.005(4) -0.004(4) -0.008(4)
O23 0.008(3) 0.009(4) 0.005(4) 0.000(3) -0.001(3) -0.004(3)
O24 0.015(4) 0.016(5) 0.010(6) 0.007(5) -0.002(4) -0.007(4)
O25 0.014(4) 0.013(5) 0.009(6) -0.005(4) -0.001(4) -0.008(4)
O26 0.009(4) 0.012(5) 0.014(6) 0.002(4) 0.001(4) -0.005(4)
O27 0.008(3) 0.009(4) 0.013(4) 0.001(3) -0.004(3) -0.001(3)
O28 0.008(3) 0.014(4) 0.005(4) 0.000(3) -0.002(3) -0.008(3)
O29 0.014(4) 0.014(4) 0.014(4) 0.005(3) -0.005(3) -0.009(3)
O30 0.017(5) 0.015(5) 0.012(6) 0.003(4) -0.002(4) -0.010(4)
O31 0.013(4) 0.015(5) 0.015(6) 0.002(4) -0.001(4) -0.012(4)
O32 0.017(5) 0.016(5) 0.018(6) 0.011(5) -0.002(4) -0.006(4)
O33 0.006(4) 0.015(5) 0.007(6) 0.002(4) -0.001(4) -0.004(4)
O34 0.013(4) 0.013(5) 0.010(6) -0.003(4) 0.004(4) -0.010(4)
O35 0.021(5) 0.023(6) 0.012(6) -0.002(5) 0.004(4) -0.010(4)
O36 0.024(5) 0.024(6) 0.024(7) -0.001(5) -0.003(5) -0.007(5)
O37 0.024(5) 0.016(5) 0.020(6) 0.002(5) -0.006(5) -0.015(4)
O38 0.022(5) 0.010(5) 0.026(7) -0.003(5) -0.009(5) -0.010(4)
O39 0.018(5) 0.014(5) 0.021(6) 0.005(5) -0.005(5) -0.008(4)
O40 0.015(5) 0.022(6) 0.014(6) 0.007(5) -0.003(4) -0.003(4)
O41 0.020(4) 0.015(4) 0.010(4) -0.003(3) -0.004(3) -0.004(3)
O42 0.010(4) 0.018(5) 0.016(6) 0.007(5) -0.002(4) -0.006(4)
O43 0.013(5) 0.016(5) 0.023(7) 0.001(5) 0.000(4) 0.000(4)
O44 0.011(3) 0.014(4) 0.008(4) 0.001(3) 0.000(3) -0.002(3)
O45 0.017(5) 0.010(5) 0.016(6) -0.003(5) -0.001(4) -0.002(4)
O46 0.024(5) 0.017(5) 0.019(6) 0.015(5) -0.010(5) -0.013(4)
O47 0.011(3) 0.011(4) 0.008(4) 0.004(3) -0.006(3) -0.003(3)
O48 0.015(4) 0.017(5) 0.013(6) 0.005(5) -0.005(4) -0.009(4)
O49 0.017(5) 0.020(5) 0.010(6) 0.004(5) -0.004(4) -0.012(4)
O50 0.020(4) 0.013(4) 0.007(4) 0.003(3) -0.004(3) -0.002(3)
O51 0.021(5) 0.015(5) 0.016(6) 0.002(5) -0.003(5) -0.004(4)
O52 0.016(5) 0.007(5) 0.015(6) -0.003(4) 0.000(4) -0.006(4)
O53 0.014(4) 0.016(4) 0.007(4) 0.003(3) 0.001(3) -0.005(3)
O54 0.018(5) 0.017(5) 0.015(6) 0.004(5) -0.009(4) -0.008(4)
O55 0.013(4) 0.020(5) 0.005(6) 0.001(4) 0.002(4) -0.012(4)
O56 0.023(5) 0.016(5) 0.008(6) 0.008(5) -0.005(4) -0.009(4)
O57 0.028(5) 0.016(5) 0.011(6) 0.002(5) -0.003(5) -0.009(4)
O58 0.019(5) 0.022(6) 0.014(6) -0.003(5) 0.002(5) -0.006(4)
O59 0.031(5) 0.017(5) 0.014(6) 0.006(5) -0.007(5) -0.011(5)
O60 0.013(4) 0.014(5) 0.008(6) 0.004(4) -0.003(4) -0.005(4)
O61 0.012(4) 0.015(5) 0.006(6) -0.003(4) -0.001(4) -0.009(4)
O62 0.021(5) 0.006(5) 0.012(6) 0.002(4) -0.004(4) -0.007(4)
O63 0.010(3) 0.013(4) 0.006(4) 0.000(3) -0.005(3) 0.000(3)
O64 0.034(6) 0.060(8) 0.058(9) -0.017(7) -0.019(6) -0.025(6)
O65 0.039(6) 0.043(7) 0.025(7) 0.006(6) -0.014(5) -0.005(5)
O66 0.058(7) 0.050(8) 0.035(8) 0.014(7) 0.000(6) -0.009(6)
O67 0.056(7) 0.058(8) 0.071(10) 0.022(7) -0.003(6) -0.042(6)
O68 0.024(5) 0.036(6) 0.038(8) 0.003(6) -0.001(5) -0.018(5)
O69 0.028(5) 0.027(6) 0.030(7) -0.005(5) -0.009(5) -0.014(5)
O70 0.021(5) 0.030(6) 0.029(7) -0.001(5) -0.004(5) -0.011(5)
OW1 0.049(7) 0.051(7) 0.044(8) -0.006(6) -0.002(6) -0.029(6)
OW2 0.049(7) 0.056(8) 0.050(9) 0.000(7) -0.005(6) -0.021(6)
OW3 0.037(7) 0.046(8) 0.036(9) 0.032(7) 0.007(6) -0.008(6)
OW4 0.044(8) 0.038(8) 0.059(10) -0.005(7) -0.020(7) -0.016(7)
OW5 0.040(10) 0.059(11) 0.041(12) 0.009(9) -0.008(8) -0.029(8)
OW6 0.039(10) 0.036(10) 0.041(11) 0.005(8) -0.014(8) -0.010(8)
N1 0.023(6) 0.025(7) 0.011(7) 0.001(6) -0.005(5) -0.016(5)
N2 0.037(7) 0.034(7) 0.029(8) -0.002(6) -0.001(6) -0.021(6)
C1 0.021(7) 0.030(8) 0.026(9) 0.007(7) 0.000(6) -0.016(6)
C2 0.023(7) 0.027(8) 0.020(8) -0.006(6) -0.002(6) -0.010(6)
C3 0.017(6) 0.024(7) 0.014(8) 0.005(6) -0.006(6) -0.011(6)
C4 0.032(7) 0.037(8) 0.027(9) 0.009(7) -0.002(7) -0.010(7)
C5 0.039(8) 0.034(8) 0.033(9) 0.011(7) -0.005(7) -0.008(7)
C6 0.027(7) 0.033(8) 0.031(9) 0.009(7) -0.017(7) -0.009(6)
C7 0.020(7) 0.032(8) 0.025(9) 0.007(7) -0.001(6) -0.010(6)
C8 0.011(6) 0.023(7) 0.014(8) 0.000(6) -0.006(6) -0.002(5)
C9 0.028(7) 0.028(8) 0.032(9) 0.004(7) 0.002(6) -0.021(6)
C10 0.035(8) 0.044(9) 0.029(9) -0.009(7) 0.001(7) -0.017(7)
N3 0.043(7) 0.022(7) 0.032(8) 0.008(6) -0.013(6) -0.008(6)
N4 0.050(7) 0.026(7) 0.034(8) 0.018(6) -0.024(6) -0.016(6)
C11 0.028(7) 0.034(8) 0.038(9) 0.001(7) -0.020(7) -0.009(6)
C12 0.023(7) 0.022(7) 0.023(8) 0.008(6) -0.010(6) -0.014(6)
C13 0.028(5) 0.024(5) 0.020(6) 0.001(4) -0.009(4) -0.008(4)
C14 0.039(8) 0.021(8) 0.038(9) 0.001(7) -0.004(7) -0.013(6)
C15 0.040(8) 0.032(8) 0.032(9) 0.009(7) -0.015(7) -0.009(7)
C16 0.035(8) 0.033(8) 0.040(10) -0.001(7) -0.019(7) -0.012(7)
C17 0.035(7) 0.030(8) 0.023(9) 0.009(7) -0.011(6) -0.020(6)
C18 0.031(7) 0.024(8) 0.027(9) 0.004(7) -0.016(6) -0.007(6)
C19 0.049(8) 0.019(7) 0.030(9) 0.000(7) -0.011(7) -0.014(7)
C20 0.053(9) 0.047(9) 0.040(10) 0.011(8) -0.007(7) -0.023(7)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 W1 O7 99.9(6) . . ?
O1 W1 O13 102.0(5) . . ?
O7 W1 O13 93.4(5) . . ?
O1 W1 O5 97.1(5) . . ?
O7 W1 O5 95.6(5) . . ?
O13 W1 O5 157.1(4) . . ?
O1 W1 O8 94.1(5) . . ?
O7 W1 O8 165.7(4) . . ?
O13 W1 O8 80.9(5) . . ?
O5 W1 O8 85.3(5) . . ?
O1 W1 O26 169.7(5) . . ?
O7 W1 O26 84.9(5) . . ?
O13 W1 O26 86.6(4) . . ?
O5 W1 O26 73.3(4) . . ?
O8 W1 O26 81.7(4) . . ?
O6 W2 O2 102.5(5) . . ?
O6 W2 O10 95.5(5) . . ?
O2 W2 O10 103.8(4) . . ?
O6 W2 O5 95.0(5) . . ?
O2 W2 O5 95.9(4) . . ?
O10 W2 O5 155.1(4) . . ?
O6 W2 O9 163.2(4) . . ?
O2 W2 O9 94.3(5) . . ?
O10 W2 O9 79.9(5) . . ?
O5 W2 O9 83.6(5) . . ?
O6 W2 O26 83.4(5) . . ?
O2 W2 O26 166.6(5) . . ?
O10 W2 O26 87.4(4) . . ?
O5 W2 O26 71.4(4) . . ?
O9 W2 O26 80.3(4) . . ?
O14 W3 O25 102.1(6) . . ?
O14 W3 O31 99.5(5) . . ?
O25 W3 O31 88.3(5) . . ?
O14 W3 O20 100.2(6) . . ?
O25 W3 O20 157.6(4) . . ?
O31 W3 O20 90.2(5) . . ?
O14 W3 O10 95.5(5) . . ?
O25 W3 O10 86.6(5) . . ?
O31 W3 O10 164.9(4) . . ?
O20 W3 O10 89.0(5) . . ?
O14 W3 O27 169.5(6) . . ?
O25 W3 O27 86.7(4) . . ?
O31 W3 O27 86.3(4) . . ?
O20 W3 O27 70.9(4) . . ?
O10 W3 O27 79.2(4) . . ?
O15 W4 O11 100.7(5) . . ?
O15 W4 O21 100.9(5) . . ?
O11 W4 O21 95.5(4) . . ?
O15 W4 O20 98.4(5) . . ?
O11 W4 O20 93.9(4) . . ?
O21 W4 O20 156.5(5) . . ?
O15 W4 O32 89.0(5) . . ?
O11 W4 O32 170.1(6) . . ?
O21 W4 O32 83.9(4) . . ?
O20 W4 O32 83.2(4) . . ?
O15 W4 O27 166.5(5) . . ?
O11 W4 O27 90.5(5) . . ?
O21 W4 O27 85.3(4) . . ?
O20 W4 O27 73.2(4) . . ?
O32 W4 O27 79.6(5) . . ?
O16 W5 O12 101.8(5) . . ?
O16 W5 O22 101.3(5) . . ?
O12 W5 O22 93.8(4) . . ?
O16 W5 O21 100.8(5) . . ?
O12 W5 O21 93.1(4) . . ?
O22 W5 O21 155.0(5) . . ?
O16 W5 O33 90.5(5) . . ?
O12 W5 O33 167.6(5) . . ?
O22 W5 O33 85.5(4) . . ?
O21 W5 O33 82.6(4) . . ?
O16 W5 O28 168.2(4) . . ?
O12 W5 O28 88.8(5) . . ?
O22 W5 O28 72.6(4) . . ?
O21 W5 O28 83.6(4) . . ?
O33 W5 O28 79.2(4) . . ?
O17 W6 O23 103.0(5) . . ?
O17 W6 O34 99.5(4) . . ?
O23 W6 O34 90.6(5) . . ?
O17 W6 O22 98.6(5) . . ?
O23 W6 O22 158.3(4) . . ?
O34 W6 O22 88.1(5) . . ?
O17 W6 O13 95.4(4) . . ?
O23 W6 O13 86.9(5) . . ?
O34 W6 O13 165.1(4) . . ?
O22 W6 O13 88.8(5) . . ?
O17 W6 O28 169.0(5) . . ?
O23 W6 O28 86.3(4) . . ?
O34 W6 O28 86.2(4) . . ?
O22 W6 O28 72.0(4) . . ?
O13 W6 O28 79.1(4) . . ?
O18 W7 O8 99.4(5) . . ?
O18 W7 O24 101.0(6) . . ?
O8 W7 O24 93.6(5) . . ?
O18 W7 O23 101.9(5) . . ?
O8 W7 O23 87.8(5) . . ?
O24 W7 O23 156.5(4) . . ?
O18 W7 O35 96.9(6) . . ?
O8 W7 O35 162.8(5) . . ?
O24 W7 O35 88.7(5) . . ?
O23 W7 O35 83.4(5) . . ?
O18 W7 O29 175.2(5) . . ?
O8 W7 O29 82.0(4) . . ?
O24 W7 O29 74.3(5) . . ?
O23 W7 O29 82.7(4) . . ?
O35 W7 O29 82.2(4) . . ?
O19 W8 O9 102.0(5) . . ?
O19 W8 O24 101.4(5) . . ?
O9 W8 O24 95.0(5) . . ?
O19 W8 O25 100.5(5) . . ?
O9 W8 O25 89.3(5) . . ?
O24 W8 O25 156.3(5) . . ?
O19 W8 O30 95.6(5) . . ?
O9 W8 O30 162.1(5) . . ?
O24 W8 O30 84.6(4) . . ?
O25 W8 O30 84.2(5) . . ?
O19 W8 O29 173.3(5) . . ?
O9 W8 O29 83.2(4) . . ?
O24 W8 O29 73.7(5) . . ?
O25 W8 O29 83.7(4) . . ?
O30 W8 O29 79.5(4) . . ?
O36 W9 O47 101.4(6) . . ?
O36 W9 O48 97.7(5) . . ?
O47 W9 O48 87.4(5) . . ?
O36 W9 O42 101.4(6) . . ?
O47 W9 O42 157.2(4) . . ?
O48 W9 O42 88.8(5) . . ?
O36 W9 O31 98.9(5) . . ?
O47 W9 O31 89.9(5) . . ?
O48 W9 O31 163.4(4) . . ?
O42 W9 O31 87.4(5) . . ?
O36 W9 O61 174.9(6) . . ?
O47 W9 O61 83.7(4) . . ?
O48 W9 O61 82.6(4) . . ?
O42 W9 O61 73.5(4) . . ?
O31 W9 O61 80.8(4) . . ?
O37 W10 O32 100.7(6) . . ?
O37 W10 O42 100.9(5) . . ?
O32 W10 O42 94.1(5) . . ?
O37 W10 O43 101.8(6) . . ?
O32 W10 O43 90.9(5) . . ?
O42 W10 O43 155.4(6) . . ?
O37 W10 O49 97.0(5) . . ?
O32 W10 O49 161.8(5) . . ?
O42 W10 O49 86.8(5) . . ?
O43 W10 O49 81.1(5) . . ?
O37 W10 O61 173.8(5) . . ?
O32 W10 O61 82.1(5) . . ?
O42 W10 O61 73.4(4) . . ?
O43 W10 O61 83.6(5) . . ?
O49 W10 O61 80.7(4) . . ?
O38 W11 O33 100.8(6) . . ?
O38 W11 O43 101.7(6) . . ?
O33 W11 O43 94.0(4) . . ?
O38 W11 O44 99.8(5) . . ?
O33 W11 O44 89.6(4) . . ?
O43 W11 O44 157.1(6) . . ?
O38 W11 O50 97.8(5) . . ?
O33 W11 O50 161.2(5) . . ?
O43 W11 O50 84.8(5) . . ?
O44 W11 O50 84.6(4) . . ?
O38 W11 O62 173.2(5) . . ?
O33 W11 O62 81.4(5) . . ?
O43 W11 O62 84.4(5) . . ?
O44 W11 O62 73.7(4) . . ?
O50 W11 O62 79.8(4) . . ?
O39 W12 O44 99.7(5) . . ?
O39 W12 O51 97.7(5) . . ?
O44 W12 O51 90.8(5) . . ?
O39 W12 O45 102.9(6) . . ?
O44 W12 O45 157.4(4) . . ?
O51 W12 O45 86.4(5) . . ?
O39 W12 O34 98.5(5) . . ?
O44 W12 O34 89.9(5) . . ?
O51 W12 O34 163.5(4) . . ?
O45 W12 O34 86.6(5) . . ?
O39 W12 O62 174.3(5) . . ?
O44 W12 O62 74.6(4) . . ?
O51 W12 O62 82.4(4) . . ?
O45 W12 O62 82.8(4) . . ?
O34 W12 O62 81.9(4) . . ?
O40 W13 O35 101.4(5) . . ?
O40 W13 O45 101.8(6) . . ?
O35 W13 O45 91.7(5) . . ?
O40 W13 O46 97.0(6) . . ?
O35 W13 O46 91.5(5) . . ?
O45 W13 O46 159.8(5) . . ?
O40 W13 O52 95.2(5) . . ?
O35 W13 O52 163.3(5) . . ?
O45 W13 O52 85.0(5) . . ?
O46 W13 O52 86.1(4) . . ?
O40 W13 O63 171.1(5) . . ?
O35 W13 O63 83.0(5) . . ?
O45 W13 O63 85.7(5) . . ?
O46 W13 O63 75.0(5) . . ?
O52 W13 O63 80.5(4) . . ?
O41 W14 O30 100.8(5) . . ?
O41 W14 O47 103.1(5) . . ?
O30 W14 O47 89.0(5) . . ?
O41 W14 O46 96.1(6) . . ?
O30 W14 O46 96.3(5) . . ?
O47 W14 O46 158.7(5) . . ?
O41 W14 O53 95.4(5) . . ?
O30 W14 O53 163.1(6) . . ?
O47 W14 O53 82.6(4) . . ?
O46 W14 O53 86.6(4) . . ?
O41 W14 O63 170.2(5) . . ?
O30 W14 O63 83.5(4) . . ?
O47 W14 O63 85.5(4) . . ?
O46 W14 O63 74.6(5) . . ?
O53 W14 O63 81.2(4) . . ?
O58 W15 O53 103.5(6) . . ?
O58 W15 O48 101.7(5) . . ?
O53 W15 O48 86.0(5) . . ?
O58 W15 O55 100.6(5) . . ?
O53 W15 O55 155.9(5) . . ?
O48 W15 O55 88.2(5) . . ?
O58 W15 O56 99.4(5) . . ?
O53 W15 O56 89.7(5) . . ?
O48 W15 O56 158.9(5) . . ?
O55 W15 O56 87.4(5) . . ?
O58 W15 O60 171.0(4) . . ?
O53 W15 O60 83.5(4) . . ?
O48 W15 O60 84.3(4) . . ?
O55 W15 O60 72.7(4) . . ?
O56 W15 O60 74.7(4) . . ?
O59 W16 O49 103.8(5) . . ?
O59 W16 O50 102.7(5) . . ?
O49 W16 O50 90.2(5) . . ?
O59 W16 O55 99.4(5) . . ?
O49 W16 O55 90.9(5) . . ?
O50 W16 O55 156.9(5) . . ?
O59 W16 O54 97.7(5) . . ?
O49 W16 O54 158.5(5) . . ?
O50 W16 O54 86.0(5) . . ?
O55 W16 O54 84.5(5) . . ?
O59 W16 O60 168.2(5) . . ?
O49 W16 O60 85.6(4) . . ?
O50 W16 O60 84.2(5) . . ?
O55 W16 O60 72.9(4) . . ?
O54 W16 O60 73.0(4) . . ?
O57 W17 O52 102.7(6) . . ?
O57 W17 O51 102.0(5) . . ?
O52 W17 O51 85.6(5) . . ?
O57 W17 O54 102.9(5) . . ?
O52 W17 O54 154.5(5) . . ?
O51 W17 O54 88.8(5) . . ?
O57 W17 O56 99.3(5) . . ?
O52 W17 O56 87.8(5) . . ?
O51 W17 O56 158.5(5) . . ?
O54 W17 O56 88.4(5) . . ?
O57 W17 O60 172.6(4) . . ?
O52 W17 O60 81.5(4) . . ?
O51 W17 O60 84.3(4) . . ?
O54 W17 O60 73.2(4) . . ?
O56 W17 O60 74.5(4) . . ?
O12 La1 O7 74.5(3) . . ?
O12 La1 O6 115.5(4) . . ?
O7 La1 O6 76.6(4) . . ?
O12 La1 O11 71.5(3) . . ?
O7 La1 O11 116.5(4) . . ?
O6 La1 O11 72.5(4) . . ?
O12 La1 O16 73.3(4) . 2_755 ?
O7 La1 O16 140.0(3) . 2_755 ?
O6 La1 O16 139.6(3) . 2_755 ?
O11 La1 O16 74.1(4) . 2_755 ?
O12 La1 O3 142.6(4) . . ?
O7 La1 O3 141.9(4) . . ?
O6 La1 O3 76.8(4) . . ?
O11 La1 O3 80.2(4) . . ?
O16 La1 O3 75.8(4) 2_755 . ?
O12 La1 O2 139.5(3) . 2_765 ?
O7 La1 O2 71.6(4) . 2_765 ?
O6 La1 O2 77.1(3) . 2_765 ?
O11 La1 O2 144.9(3) . 2_765 ?
O16 La1 O2 123.4(4) 2_755 2_765 ?
O3 La1 O2 76.2(3) . 2_765 ?
O12 La1 O4 76.7(4) . . ?
O7 La1 O4 77.4(4) . . ?
O6 La1 O4 146.6(3) . . ?
O11 La1 O4 139.1(3) . . ?
O16 La1 O4 72.6(3) 2_755 . ?
O3 La1 O4 113.3(4) . . ?
O2 La1 O4 75.0(3) 2_765 . ?
O1 La2 O15 113.0(4) . 1_655 ?
O1 La2 O66 129.8(5) . . ?
O15 La2 O66 117.2(5) 1_655 . ?
O1 La2 O68 126.4(4) . . ?
O15 La2 O68 68.8(5) 1_655 . ?
O66 La2 O68 74.0(5) . . ?
O1 La2 O64 72.5(5) . . ?
O15 La2 O64 139.2(4) 1_655 . ?
O66 La2 O64 69.9(6) . . ?
O68 La2 O64 76.1(5) . . ?
O1 La2 O67 135.1(5) . . ?
O15 La2 O67 68.6(5) 1_655 . ?
O66 La2 O67 67.9(7) . . ?
O68 La2 O67 96.9(5) . . ?
O64 La2 O67 137.5(6) . . ?
O1 La2 O69 68.9(4) . . ?
O15 La2 O69 72.9(4) 1_655 . ?
O66 La2 O69 126.6(5) . . ?
O68 La2 O69 141.7(5) . . ?
O64 La2 O69 138.2(4) . . ?
O67 La2 O69 69.3(5) . . ?
O1 La2 O65 70.8(4) . . ?
O15 La2 O65 139.7(5) 1_655 . ?
O66 La2 O65 71.6(5) . . ?
O68 La2 O65 143.5(5) . . ?
O64 La2 O65 81.0(5) . . ?
O67 La2 O65 81.2(5) . . ?
O69 La2 O65 71.8(5) . . ?
O1 La2 O70 64.8(3) . . ?
O15 La2 O70 71.6(4) 1_655 . ?
O66 La2 O70 132.1(5) . . ?
O68 La2 O70 66.1(4) . . ?
O64 La2 O70 75.7(5) . . ?
O67 La2 O70 140.2(5) . . ?
O69 La2 O70 101.2(4) . . ?
O65 La2 O70 134.2(4) . . ?
O26 P1 O28 107.7(6) . . ?
O26 P1 O29 110.7(7) . . ?
O28 P1 O29 110.8(6) . . ?
O26 P1 O27 107.2(6) . . ?
O28 P1 O27 109.7(6) . . ?
O29 P1 O27 110.7(7) . . ?
O61 P2 O63 111.2(6) . . ?
O61 P2 O62 112.1(7) . . ?
O63 P2 O62 110.5(6) . . ?
O61 P2 O60 107.3(6) . . ?
O63 P2 O60 108.8(7) . . ?
O62 P2 O60 106.7(6) . . ?
W1 O1 La2 152.1(8) . . ?
W2 O2 La1 136.5(5) . 2_765 ?
W1 O5 W2 120.0(5) . . ?
W2 O6 La1 138.0(6) . . ?
W1 O7 La1 135.6(5) . . ?
W7 O8 W1 153.3(6) . . ?
W8 O9 W2 153.2(6) . . ?
W2 O10 W3 153.7(6) . . ?
W4 O11 La1 154.8(5) . . ?
W5 O12 La1 158.3(5) . . ?
W1 O13 W6 153.0(7) . . ?
W4 O15 La2 154.2(6) . 1_455 ?
W5 O16 La1 154.4(5) . 2_755 ?
W3 O20 W4 122.9(5) . . ?
W4 O21 W5 142.4(5) . . ?
W6 O22 W5 122.5(6) . . ?
W6 O23 W7 148.9(6) . . ?
W7 O24 W8 123.1(7) . . ?
W3 O25 W8 147.2(6) . . ?
P1 O26 W1 126.7(6) . . ?
P1 O26 W2 126.4(6) . . ?
W1 O26 W2 93.7(3) . . ?
P1 O27 W4 129.4(7) . . ?
P1 O27 W3 127.3(7) . . ?
W4 O27 W3 93.0(4) . . ?
P1 O28 W5 128.9(6) . . ?
P1 O28 W6 127.0(6) . . ?
W5 O28 W6 92.9(4) . . ?
P1 O29 W7 124.9(6) . . ?
P1 O29 W8 124.4(6) . . ?
W7 O29 W8 88.5(4) . . ?
W14 O30 W8 164.5(7) . . ?
W3 O31 W9 159.9(7) . . ?
W10 O32 W4 162.4(7) . . ?
W11 O33 W5 161.2(6) . . ?
W6 O34 W12 160.7(7) . . ?
W13 O35 W7 162.1(8) . . ?
W9 O42 W10 123.2(5) . . ?
W11 O43 W10 158.0(9) . . ?
W12 O44 W11 121.6(5) . . ?
W13 O45 W12 151.7(6) . . ?
W14 O46 W13 118.2(7) . . ?
W9 O47 W14 152.2(6) . . ?
W9 O48 W15 148.9(6) . . ?
W16 O49 W10 150.3(6) . . ?
W16 O50 W11 145.1(5) . . ?
W12 O51 W17 150.8(6) . . ?
W17 O52 W13 152.8(7) . . ?
W15 O53 W14 152.9(7) . . ?
W17 O54 W16 123.2(5) . . ?
W15 O55 W16 123.4(5) . . ?
W15 O56 W17 121.2(6) . . ?
P2 O60 W16 124.7(7) . . ?
P2 O60 W17 125.5(6) . . ?
W16 O60 W17 90.7(3) . . ?
P2 O60 W15 124.8(6) . . ?
W16 O60 W15 91.0(3) . . ?
W17 O60 W15 89.6(4) . . ?
P2 O61 W9 128.4(7) . . ?
P2 O61 W10 129.2(6) . . ?
W9 O61 W10 89.3(3) . . ?
P2 O62 W11 128.8(6) . . ?
P2 O62 W12 128.7(7) . . ?
W11 O62 W12 89.8(4) . . ?
P2 O63 W13 127.6(6) . . ?
P2 O63 W14 127.6(5) . . ?
W13 O63 W14 91.2(4) . . ?
C1 N1 C5 124.2(16) . . ?
C1 N1 H1 117.9 . . ?
C5 N1 H1 117.9 . . ?
C6 N2 C10 122.3(18) . . ?
C6 N2 H2 118.8 . . ?
C10 N2 H2 118.8 . . ?
N1 C1 C2 117.9(16) . . ?
N1 C1 H1A 121.0 . . ?
C2 C1 H1A 121.0 . . ?
C3 C2 C1 122.1(17) . . ?
C3 C2 H2A 118.9 . . ?
C1 C2 H2A 118.9 . . ?
C2 C3 C4 117.2(17) . . ?
C2 C3 C8 123.2(15) . . ?
C4 C3 C8 119.6(15) . . ?
C3 C4 C5 121.2(18) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
N1 C5 C4 117.0(18) . . ?
N1 C5 H5 121.5 . . ?
C4 C5 H5 121.5 . . ?
N2 C6 C7 119.7(18) . . ?
N2 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C8 C7 C6 118.4(18) . . ?
C8 C7 H7 120.8 . . ?
C6 C7 H7 120.8 . . ?
C7 C8 C9 120.3(17) . . ?
C7 C8 C3 121.7(16) . . ?
C9 C8 C3 117.9(15) . . ?
C10 C9 C8 117.0(18) . . ?
C10 C9 H9 121.5 . . ?
C8 C9 H9 121.5 . . ?
C9 C10 N2 122(2) . . ?
C9 C10 H10 119.0 . . ?
N2 C10 H10 119.0 . . ?
C15 N3 C11 125.5(17) . . ?
C15 N3 H3 117.3 . . ?
C11 N3 H3 117.3 . . ?
C16 N4 C20 124.5(18) . . ?
C16 N4 H4A 117.8 . . ?
C20 N4 H4A 117.8 . . ?
N3 C11 C12 117.9(16) . . ?
N3 C11 H11 121.0 . . ?
C12 C11 H11 121.0 . . ?
C13 C12 C11 118.5(16) . . ?
C13 C12 H12 120.8 . . ?
C11 C12 H12 120.8 . . ?
C14 C13 C12 116.1(16) . . ?
C14 C13 C18 122.7(17) . . ?
C12 C13 C18 121.1(16) . . ?
C15 C14 C13 121.9(19) . . ?
C15 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
N3 C15 C14 120.0(19) . . ?
N3 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
N4 C16 C17 118.7(19) . . ?
N4 C16 H16 120.7 . . ?
C17 C16 H16 120.7 . . ?
C18 C17 C16 117.4(19) . . ?
C18 C17 H17 121.3 . . ?
C16 C17 H17 121.3 . . ?
C17 C18 C19 119.8(17) . . ?
C17 C18 C13 117.1(18) . . ?
C19 C18 C13 123.1(18) . . ?
C20 C19 C18 120(2) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 N4 119(2) . . ?
C19 C20 H20 120.4 . . ?
N4 C20 H20 120.4 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 O1 1.759(10) . ?
W1 O7 1.776(13) . ?
W1 O13 1.892(10) . ?
W1 O5 1.922(10) . ?
W1 O8 2.021(12) . ?
W1 O26 2.262(9) . ?
W2 O6 1.726(14) . ?
W2 O2 1.755(10) . ?
W2 O10 1.898(10) . ?
W2 O5 1.944(9) . ?
W2 O9 2.038(12) . ?
W2 O26 2.327(10) . ?
W3 O14 1.683(11) . ?
W3 O25 1.859(12) . ?
W3 O31 1.871(9) . ?
W3 O20 1.897(13) . ?
W3 O10 1.972(10) . ?
W3 O27 2.391(10) . ?
W4 O15 1.735(12) . ?
W4 O11 1.753(9) . ?
W4 O21 1.884(10) . ?
W4 O20 1.946(11) . ?
W4 O32 2.064(10) . ?
W4 O27 2.262(13) . ?
W5 O16 1.727(12) . ?
W5 O12 1.774(9) . ?
W5 O22 1.935(10) . ?
W5 O21 1.946(10) . ?
W5 O33 2.036(10) . ?
W5 O28 2.321(12) . ?
W6 O17 1.715(10) . ?
W6 O23 1.865(12) . ?
W6 O34 1.877(9) . ?
W6 O22 1.926(13) . ?
W6 O13 1.958(10) . ?
W6 O28 2.349(9) . ?
W7 O18 1.704(13) . ?
W7 O8 1.843(11) . ?
W7 O24 1.879(11) . ?
W7 O23 1.920(11) . ?
W7 O35 1.974(11) . ?
W7 O29 2.385(11) . ?
W8 O19 1.718(12) . ?
W8 O9 1.819(11) . ?
W8 O24 1.910(11) . ?
W8 O25 1.930(11) . ?
W8 O30 2.017(10) . ?
W8 O29 2.390(11) . ?
W9 O36 1.700(12) . ?
W9 O47 1.873(12) . ?
W9 O48 1.903(10) . ?
W9 O42 1.903(13) . ?
W9 O31 1.944(11) . ?
W9 O61 2.386(10) . ?
W10 O37 1.719(12) . ?
W10 O32 1.794(10) . ?
W10 O42 1.912(12) . ?
W10 O43 1.912(10) . ?
W10 O49 1.992(11) . ?
W10 O61 2.387(12) . ?
W11 O38 1.693(12) . ?
W11 O33 1.807(9) . ?
W11 O43 1.860(10) . ?
W11 O44 1.956(11) . ?
W11 O50 2.021(11) . ?
W11 O62 2.366(12) . ?
W12 O39 1.696(10) . ?
W12 O44 1.881(13) . ?
W12 O51 1.902(11) . ?
W12 O45 1.907(13) . ?
W12 O34 1.915(10) . ?
W12 O62 2.381(10) . ?
W13 O40 1.723(13) . ?
W13 O35 1.832(10) . ?
W13 O45 1.877(12) . ?
W13 O46 1.957(12) . ?
W13 O52 1.958(9) . ?
W13 O63 2.335(11) . ?
W14 O41 1.709(13) . ?
W14 O30 1.810(10) . ?
W14 O47 1.918(11) . ?
W14 O46 1.950(11) . ?
W14 O53 1.974(10) . ?
W14 O63 2.356(12) . ?
W15 O58 1.697(12) . ?
W15 O53 1.873(11) . ?
W15 O48 1.908(11) . ?
W15 O55 1.926(12) . ?
W15 O56 1.936(10) . ?
W15 O60 2.401(11) . ?
W16 O59 1.709(11) . ?
W16 O49 1.860(11) . ?
W16 O50 1.884(11) . ?
W16 O55 1.943(12) . ?
W16 O54 1.955(12) . ?
W16 O60 2.379(11) . ?
W17 O57 1.724(12) . ?
W17 O52 1.872(10) . ?
W17 O51 1.909(12) . ?
W17 O54 1.909(12) . ?
W17 O56 1.947(11) . ?
W17 O60 2.400(10) . ?
La1 O12 2.426(9) . ?
La1 O7 2.436(11) . ?
La1 O6 2.478(12) . ?
La1 O11 2.484(9) . ?
La1 O16 2.540(12) 2_755 ?
La1 O3 2.558(12) . ?
La1 O2 2.588(10) 2_765 ?
La1 O4 2.645(11) . ?
La2 O1 2.427(11) . ?
La2 O15 2.470(11) 1_655 ?
La2 O66 2.506(18) . ?
La2 O68 2.547(14) . ?
La2 O64 2.568(16) . ?
La2 O67 2.580(13) . ?
La2 O69 2.584(15) . ?
La2 O65 2.607(13) . ?
La2 O70 2.794(12) . ?
P1 O26 1.538(10) . ?
P1 O28 1.542(11) . ?
P1 O29 1.547(14) . ?
P1 O27 1.547(10) . ?
P2 O61 1.507(11) . ?
P2 O63 1.524(13) . ?
P2 O62 1.534(12) . ?
P2 O60 1.535(10) . ?
O2 La1 2.588(10) 2_765 ?
O15 La2 2.470(11) 1_455 ?
O16 La1 2.540(12) 2_755 ?
N1 C1 1.31(2) . ?
N1 C5 1.33(2) . ?
N1 H1 0.8600 . ?
N2 C6 1.33(3) . ?
N2 C10 1.34(3) . ?
N2 H2 0.8600 . ?
C1 C2 1.37(2) . ?
C1 H1A 0.9300 . ?
C2 C3 1.35(2) . ?
C2 H2A 0.9300 . ?
C3 C4 1.37(2) . ?
C3 C8 1.48(2) . ?
C4 C5 1.39(3) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.39(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.37(2) . ?
C7 H7 0.9300 . ?
C8 C9 1.43(3) . ?
C9 C10 1.34(3) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
N3 C15 1.30(2) . ?
N3 C11 1.30(2) . ?
N3 H3 0.8600 . ?
N4 C16 1.31(3) . ?
N4 C20 1.34(3) . ?
N4 H4A 0.8600 . ?
C11 C12 1.43(2) . ?
C11 H11 0.9300 . ?
C12 C13 1.42(2) . ?
C12 H12 0.9300 . ?
C13 C14 1.40(2) . ?
C13 C18 1.46(2) . ?
C14 C15 1.33(3) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.41(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.38(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.40(3) . ?
C19 C20 1.32(3) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
|
1101174.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-16 16:15:24 +0200 (Wed, 16 Mar 2016) $
#$Revision: 178225 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/11/1101174.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101174
loop_
_publ_author_name
'Lu, Ying'
'Xu, Yan'
'Li, Yangguang'
'Wang, Enbo'
'Xu, Xinxin'
'Ma, Ying'
_publ_section_title
;
New Polyoxometalate Compounds Built up of Lacunary Wells--Dawson Anions
and Trivalent Lanthanide Cations
;
_journal_coden_ASTM INOCAJ
_journal_issue 5
_journal_name_full 'Inorganic Chemistry'
_journal_page_first 2055
_journal_page_last 2060
_journal_paper_doi 10.1021/ic0515857
_journal_volume 45
_journal_year 2006
_chemical_formula_sum 'C20 H48 Eu2 N4 O75 P2 W17'
_chemical_formula_weight 5035.93
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL-97
_cell_angle_alpha 88.24(3)
_cell_angle_beta 76.29(3)
_cell_angle_gamma 64.97(3)
_cell_formula_units_Z 2
_cell_length_a 12.875(3)
_cell_length_b 12.914(3)
_cell_length_c 25.503(5)
_cell_measurement_temperature 293(2)
_cell_volume 3721.1(13)
_computing_cell_refinement 'RAPID AUTO'
_computing_data_collection 'RAPID AUTO'
_computing_data_reduction 'RAPID AUTO'
_computing_molecular_graphics 'Bruker SHELXTL'
_computing_publication_material 'Bruker SHELXTL'
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature 293(2)
_diffrn_detector_area_resol_mean 0.01
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type 'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method Oscillation
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source 'Rotation anode'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0715
_diffrn_reflns_av_sigmaI/netI 0.0917
_diffrn_reflns_limit_h_max 15
_diffrn_reflns_limit_h_min -15
_diffrn_reflns_limit_k_max 15
_diffrn_reflns_limit_k_min -15
_diffrn_reflns_limit_l_max 30
_diffrn_reflns_limit_l_min -30
_diffrn_reflns_number 29532
_diffrn_reflns_theta_full 25.00
_diffrn_reflns_theta_max 25.00
_diffrn_reflns_theta_min 3.00
_diffrn_standards_decay_% none
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time 0
_diffrn_standards_number 0
_exptl_absorpt_coefficient_mu 27.981
_exptl_absorpt_correction_T_max 0.035
_exptl_absorpt_correction_T_min 0.009
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details 'ABSCOR by T.Higashi 8 March, 1995'
_exptl_crystal_colour colorless
_exptl_crystal_density_diffrn 4.495
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description block
_exptl_crystal_F_000 4420
_exptl_crystal_size_max 0.18
_exptl_crystal_size_mid 0.15
_exptl_crystal_size_min 0.12
_refine_diff_density_max 2.247
_refine_diff_density_min -2.622
_refine_diff_density_rms 0.456
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.031
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 1102
_refine_ls_number_reflns 12837
_refine_ls_number_restraints 828
_refine_ls_restrained_S_all 1.010
_refine_ls_R_factor_all 0.0621
_refine_ls_R_factor_gt 0.0452
_refine_ls_shift/su_max 0.004
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0113P)^2^+39.9339P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0862
_refine_ls_wR_factor_ref 0.0921
_reflns_number_gt 10106
_reflns_number_total 12837
_reflns_threshold_expression >2sigma(I)
_cod_data_source_file ic0515857si20060104_092455.cif
_cod_data_source_block 5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
;
_cod_database_code 1101174
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.36701(5) 0.01503(5) 0.82659(3) 0.01014(14) Uani 1 1 d . . .
W2 W -0.17032(5) 0.20657(5) 0.91263(3) 0.00961(14) Uani 1 1 d . . .
W3 W 0.35532(5) 0.52936(5) 0.65857(3) 0.01046(14) Uani 1 1 d . . .
W4 W 0.17255(5) 0.50193(5) 0.58900(3) 0.01122(14) Uani 1 1 d U . .
W5 W 0.41148(5) 0.36622(5) 0.77930(3) 0.01124(14) Uani 1 1 d . . .
W6 W 0.09395(5) -0.00652(5) 0.91034(3) 0.00957(14) Uani 1 1 d U . .
W7 W 0.11737(5) 0.60532(5) 0.78643(3) 0.00944(14) Uani 1 1 d . . .
W8 W 0.26734(5) 0.26080(5) 0.90442(3) 0.00978(14) Uani 1 1 d . . .
W9 W 0.43986(5) 0.28168(5) 0.58245(3) 0.01211(15) Uani 1 1 d . . .
W10 W 0.49832(5) 0.12405(5) 0.70245(3) 0.01232(15) Uani 1 1 d . . .
W11 W 0.16645(5) -0.02369(5) 0.75850(3) 0.00996(14) Uani 1 1 d . . .
W12 W -0.19224(5) 0.46231(5) 0.83551(3) 0.00906(14) Uani 1 1 d . . .
W13 W -0.06188(5) 0.58209(5) 0.71624(3) 0.01008(14) Uani 1 1 d . . .
W14 W 0.29281(5) 0.09038(5) 0.63311(3) 0.01028(14) Uani 1 1 d . . .
W15 W -0.09765(5) 0.18884(5) 0.76052(3) 0.00991(14) Uani 1 1 d . . .
W16 W 0.02840(5) 0.30988(5) 0.63942(3) 0.00920(14) Uani 1 1 d . . .
W17 W -0.01955(5) 0.49351(5) 0.90990(3) 0.00782(13) Uani 1 1 d . . .
Eu1 Eu -0.01312(6) 0.25044(6) 1.01410(3) 0.01037(17) Uani 1 1 d . . .
Eu2 Eu -0.49749(6) 0.24674(7) 0.98885(4) 0.01663(19) Uani 1 1 d . . .
P1 P 0.0761(3) 0.2291(3) 0.83820(18) 0.0092(8) Uani 1 1 d U . .
P2 P 0.2197(3) 0.3498(3) 0.70386(18) 0.0102(8) Uani 1 1 d U . .
O1 O 0.6333(8) 0.0129(8) 0.6836(5) 0.020(3) Uani 1 1 d U . .
O2 O 0.4825(9) -0.1132(9) 0.8298(5) 0.023(3) Uani 1 1 d U . .
O3 O 0.3644(8) -0.0264(8) 0.5878(5) 0.015(2) Uani 1 1 d U . .
O4 O 0.2165(8) 0.6089(8) 0.7124(5) 0.014(2) Uani 1 1 d U . .
O5 O -0.1861(8) 0.6855(8) 0.7031(5) 0.012(2) Uani 1 1 d U . .
O6 O 0.4262(8) 0.4414(8) 0.7090(5) 0.014(2) Uani 1 1 d U . .
O7 O 0.0288(8) 0.5635(8) 0.8413(5) 0.014(2) Uani 1 1 d U . .
O8 O 0.5076(9) 0.2087(9) 0.6403(5) 0.018(3) Uani 1 1 d U . .
O9 O 0.1143(8) 0.3892(7) 0.5959(4) 0.008(2) Uani 1 1 d U . .
O10 O -0.1320(8) 0.5435(8) 0.7852(5) 0.010(2) Uani 1 1 d U . .
O11 O 0.0457(8) 0.5811(8) 0.6511(5) 0.016(2) Uani 1 1 d U . .
O12 O 0.3647(8) 0.2943(8) 0.8329(5) 0.016(2) Uani 1 1 d U . .
O13 O 0.2547(8) 0.5812(8) 0.6063(5) 0.015(2) Uani 1 1 d U . .
O14 O -0.1395(8) 0.1679(8) 0.8322(5) 0.011(2) Uani 1 1 d U . .
O15 O 0.3631(8) 0.1853(8) 0.5898(5) 0.015(2) Uani 1 1 d U . .
O16 O 0.1598(8) 0.1693(8) 0.6026(5) 0.012(2) Uani 1 1 d U . .
O17 O 0.0147(8) 0.0347(8) 0.7425(5) 0.012(2) Uani 1 1 d U . .
O18 O 0.4465(9) 0.0761(8) 0.7722(5) 0.015(2) Uani 1 1 d U . .
O19 O -0.0232(9) 0.2286(8) 0.6909(5) 0.017(3) Uani 1 1 d U . .
O20 O 0.3010(8) -0.0172(7) 0.7752(5) 0.010(2) Uani 1 1 d U . .
O21 O 0.2146(9) 0.0396(8) 0.6882(5) 0.015(2) Uani 1 1 d U . .
O22 O 0.2494(8) -0.0160(8) 0.8807(5) 0.012(2) Uani 1 1 d U . .
O23 O 0.2619(8) 0.4942(8) 0.7964(5) 0.014(2) Uani 1 1 d U . .
O24 O 0.1492(8) 0.4085(8) 0.8989(5) 0.010(2) Uani 1 1 d U . .
O25 O 0.2267(8) -0.1614(8) 0.7340(5) 0.015(2) Uani 1 1 d U . .
O26 O 0.1212(9) -0.1475(8) 0.9253(5) 0.017(3) Uani 1 1 d U . .
O27 O -0.1703(8) 0.5452(8) 0.8924(5) 0.013(2) Uani 1 1 d U . .
O28 O 0.3499(8) 0.2918(8) 0.9408(5) 0.014(2) Uani 1 1 d U . .
O29 O -0.2146(8) 0.1874(9) 0.7407(5) 0.017(3) Uani 1 1 d U . .
O30 O 0.2733(7) 0.3996(8) 0.6541(4) 0.008(2) Uani 1 1 d U . .
O31 O 0.4968(8) 0.4136(8) 0.8051(5) 0.015(2) Uani 1 1 d U . .
O32 O 0.1188(8) 0.5721(9) 0.5374(5) 0.017(3) Uani 1 1 d U . .
O33 O 0.0194(8) 0.1796(7) 0.8877(5) 0.010(2) Uani 1 1 d U . .
O34 O 0.1092(9) 0.7272(8) 0.8154(5) 0.019(3) Uani 1 1 d U . .
O35 O 0.0725(8) 0.0622(8) 0.9734(5) 0.016(2) Uani 1 1 d U . .
O36 O -0.1627(9) 0.2480(8) 0.9764(5) 0.018(3) Uani 1 1 d U . .
O37 O -0.0508(8) 0.4053(9) 0.9581(5) 0.017(3) Uani 1 1 d U . .
O38 O -0.0142(8) 0.6715(7) 0.7521(5) 0.010(2) Uani 1 1 d U . .
O39 O 0.1724(9) 0.2267(9) 0.9541(5) 0.018(3) Uani 1 1 d U . .
O40 O -0.3085(8) 0.2038(8) 0.9305(5) 0.014(2) Uani 1 1 d U . .
O41 O 0.2050(8) 0.1982(8) 0.8405(5) 0.009(2) Uani 1 1 d U . .
O42 O -0.2120(7) 0.3559(7) 0.8877(4) 0.008(2) Uani 1 1 d U . .
O43 O 0.1148(8) 0.4522(8) 0.7387(5) 0.012(2) Uani 1 1 d U . .
O44 O 0.0046(7) 0.3595(7) 0.8427(4) 0.007(2) Uani 1 1 d U . .
O45 O 0.3146(8) 0.2902(8) 0.7349(5) 0.010(2) Uani 1 1 d U . .
O46 O 0.4063(8) 0.0706(8) 0.6738(5) 0.015(2) Uani 1 1 d U . .
O47 O 0.0739(8) 0.1772(8) 0.7852(5) 0.010(2) Uani 1 1 d U . .
O48 O 0.5317(8) 0.2289(8) 0.7402(5) 0.015(2) Uani 1 1 d U . .
O49 O -0.0550(8) 0.4456(8) 0.6847(4) 0.010(2) Uani 1 1 d U . .
O50 O -0.1549(8) 0.3491(8) 0.7828(5) 0.011(2) Uani 1 1 d U . .
O51 O -0.0427(8) 0.6107(8) 0.9489(5) 0.012(2) Uani 1 1 d U . .
O52 O 0.4650(8) 0.4111(8) 0.6013(5) 0.015(2) Uani 1 1 d U . .
O53 O 0.3216(8) 0.3869(8) 0.5482(5) 0.017(2) Uani 1 1 d U . .
O54 O -0.0751(8) 0.0473(8) 0.9150(4) 0.010(2) Uani 1 1 d U . .
O55 O 0.1084(8) -0.0314(8) 0.8292(5) 0.013(2) Uani 1 1 d U . .
O56 O 0.1779(8) 0.2667(8) 0.6843(5) 0.014(2) Uani 1 1 d U . .
O57 O 0.3788(7) 0.1030(8) 0.8816(4) 0.009(2) Uani 1 1 d U . .
O58 O 0.5564(9) 0.2204(9) 0.5268(5) 0.023(3) Uani 1 1 d U . .
O59 O -0.3416(8) 0.5440(9) 0.8439(5) 0.019(3) Uani 1 1 d U . .
O60 O -0.0629(8) 0.3328(8) 0.5973(5) 0.013(2) Uani 1 1 d U . .
O61 O 0.4162(9) 0.6230(9) 0.6469(5) 0.022(3) Uani 1 1 d U . .
O1W O -0.2013(10) 0.4043(9) 1.0732(6) 0.029(3) Uani 1 1 d U . .
O2W O 0.1185(10) 0.1416(9) 1.0706(6) 0.028(3) Uani 1 1 d U . .
O3W O -0.6544(10) 0.4407(9) 1.0202(5) 0.028(3) Uani 1 1 d U . .
O4W O -0.4378(9) 0.0813(9) 0.9252(5) 0.024(3) Uani 1 1 d U . .
O5W O -0.4030(11) 0.3509(12) 1.0258(7) 0.046(4) Uani 1 1 d U . .
O6W O -0.3470(12) 0.0733(12) 1.0208(7) 0.047(4) Uani 1 1 d U . .
O7W O -0.4885(9) 0.4103(10) 0.9181(6) 0.029(3) Uani 1 1 d U . .
O8W O -0.5518(14) 0.2578(13) 1.0884(7) 0.063(5) Uani 1 1 d U . .
O9W O -0.6177(13) 0.1402(14) 1.0233(8) 0.070(5) Uani 1 1 d U . .
N1 N 0.2138(14) 0.7163(12) 0.4595(8) 0.035(4) Uani 1 1 d U . .
H1 H 0.2539 0.6580 0.4750 0.035 Uiso 1 1 calc R . .
N2 N -0.0953(12) 1.1883(11) 0.3370(7) 0.026(4) Uani 1 1 d U . .
H2 H -0.1312 1.2487 0.3215 0.026 Uiso 1 1 calc R . .
C1 C 0.1039(17) 0.7874(15) 0.4875(10) 0.037(5) Uani 1 1 d U . .
H1A H 0.0728 0.7736 0.5224 0.037 Uiso 1 1 calc R . .
C2 C 0.0413(14) 0.8780(13) 0.4639(8) 0.020(4) Uani 1 1 d U . .
H2A H -0.0354 0.9272 0.4821 0.020 Uiso 1 1 calc R . .
C3 C 0.0893(13) 0.9000(12) 0.4122(8) 0.015(4) Uani 1 1 d U . .
C4 C 0.2015(14) 0.8261(13) 0.3835(9) 0.026(4) Uani 1 1 d U . .
H4 H 0.2347 0.8383 0.3486 0.026 Uiso 1 1 calc R . .
C5 C 0.2632(15) 0.7296(14) 0.4108(9) 0.028(4) Uani 1 1 d U . .
H5 H 0.3390 0.6763 0.3937 0.028 Uiso 1 1 calc R . .
C6 C -0.1598(17) 1.1521(15) 0.3733(9) 0.035(5) Uani 1 1 d U . .
H6 H -0.2419 1.1893 0.3811 0.035 Uiso 1 1 calc R . .
C7 C -0.1026(15) 1.0554(13) 0.4005(8) 0.026(4) Uani 1 1 d U . .
H7 H -0.1456 1.0281 0.4271 0.026 Uiso 1 1 calc R . .
C8 C 0.0242(14) 1.0011(13) 0.3855(8) 0.022(4) Uani 1 1 d U . .
C9 C 0.0821(15) 1.0477(15) 0.3457(9) 0.031(4) Uani 1 1 d U . .
H9 H 0.1643 1.0150 0.3353 0.031 Uiso 1 1 calc R . .
C10 C 0.0196(15) 1.1390(15) 0.3226(9) 0.031(5) Uani 1 1 d U . .
H10 H 0.0591 1.1684 0.2954 0.031 Uiso 1 1 calc R . .
N3 N 0.2334(12) 0.2380(11) 0.4934(7) 0.025(3) Uani 1 1 d U . .
H3 H 0.2084 0.2165 0.5242 0.025 Uiso 1 1 calc R . .
N4 N 0.4513(12) 0.4098(12) 0.2504(7) 0.030(4) Uani 1 1 d U . .
H4A H 0.4797 0.4295 0.2198 0.030 Uiso 1 1 calc R . .
C11 C 0.1546(14) 0.3230(14) 0.4732(8) 0.027(4) Uani 1 1 d U . .
H11 H 0.0754 0.3576 0.4919 0.027 Uiso 1 1 calc R . .
C12 C 0.1919(13) 0.3577(14) 0.4251(8) 0.020(4) Uani 1 1 d U . .
H12 H 0.1376 0.4157 0.4100 0.020 Uiso 1 1 calc R . .
C13 C 0.3114(14) 0.3077(14) 0.3976(8) 0.023(4) Uani 1 1 d U . .
C14 C 0.3865(14) 0.2191(15) 0.4236(9) 0.028(4) Uani 1 1 d U . .
H14 H 0.4671 0.1843 0.4074 0.028 Uiso 1 1 calc R . .
C15 C 0.3473(16) 0.1844(15) 0.4695(8) 0.032(5) Uani 1 1 d U . .
H15 H 0.3981 0.1237 0.4848 0.032 Uiso 1 1 calc R . .
C16 C 0.3651(16) 0.4892(16) 0.2874(9) 0.035(5) Uani 1 1 d U . .
H16 H 0.3382 0.5665 0.2811 0.035 Uiso 1 1 calc R . .
C17 C 0.3152(12) 0.4554(13) 0.3360(8) 0.019(4) Uani 1 1 d U . .
H17 H 0.2530 0.5098 0.3616 0.019 Uiso 1 1 calc R . .
C18 C 0.3581(12) 0.3438(13) 0.3454(7) 0.017(4) Uani 1 1 d U . .
C19 C 0.4478(13) 0.2635(14) 0.3062(8) 0.021(4) Uani 1 1 d U . .
H19 H 0.4763 0.1856 0.3111 0.021 Uiso 1 1 calc R . .
C20 C 0.4927(17) 0.3017(17) 0.2606(9) 0.037(5) Uani 1 1 d U . .
H20 H 0.5564 0.2486 0.2350 0.037 Uiso 1 1 calc R . .
OW1 O 0.6732(11) 0.3159(12) 0.1534(6) 0.038(3) Uani 1 1 d DU . .
HW1A H 0.660(13) 0.343(15) 0.125(4) 0.038 Uiso 1 1 d D . .
HW1B H 0.745(4) 0.284(14) 0.151(6) 0.038 Uiso 1 1 d D . .
OW2 O 0.2277(12) 1.2158(11) 0.1331(7) 0.039(4) Uani 1 1 d DU . .
HW2A H 0.173(8) 1.199(13) 0.132(9) 0.039 Uiso 1 1 d D . .
HW2B H 0.292(6) 1.167(11) 0.116(8) 0.039 Uiso 1 1 d D . .
OW3 O 0.7438(14) 0.0026(13) 0.5416(8) 0.035(4) Uani 0.75 1 d PU . .
OW4 O 0.3823(15) 0.5016(15) 0.4634(9) 0.047(5) Uani 0.75 1 d PU . .
OW5 O 0.2626(17) 1.1131(16) 0.2225(10) 0.053(6) Uani 0.75 1 d PU . .
OW6 O 0.6584(17) 0.1059(17) 0.8228(10) 0.053(6) Uani 0.75 1 d PU . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
W1 0.0138(3) 0.0110(3) 0.0065(4) 0.0039(3) -0.0040(3) -0.0056(2)
W2 0.0137(3) 0.0148(3) 0.0032(4) 0.0040(3) -0.0022(3) -0.0089(2)
W3 0.0134(3) 0.0138(3) 0.0053(4) 0.0044(3) -0.0003(3) -0.0082(2)
W4 0.0150(3) 0.0145(3) 0.0050(4) 0.0064(3) -0.0027(3) -0.0074(2)
W5 0.0130(3) 0.0149(3) 0.0086(4) 0.0060(3) -0.0040(3) -0.0081(2)
W6 0.0164(3) 0.0099(3) 0.0037(3) 0.0034(2) -0.0018(2) -0.0073(2)
W7 0.0138(3) 0.0109(3) 0.0046(4) 0.0033(3) -0.0012(3) -0.0069(2)
W8 0.0128(3) 0.0112(3) 0.0071(4) 0.0041(3) -0.0045(3) -0.0059(2)
W9 0.0139(3) 0.0141(3) 0.0058(4) 0.0029(3) 0.0020(3) -0.0060(2)
W10 0.0112(3) 0.0144(3) 0.0096(4) 0.0040(3) -0.0021(3) -0.0044(2)
W11 0.0160(3) 0.0107(3) 0.0042(4) 0.0024(3) -0.0025(3) -0.0069(2)
W12 0.0116(3) 0.0114(3) 0.0050(4) 0.0025(3) -0.0024(3) -0.0056(2)
W13 0.0135(3) 0.0100(3) 0.0061(4) 0.0019(3) -0.0023(3) -0.0046(2)
W14 0.0128(3) 0.0104(3) 0.0054(4) 0.0021(3) -0.0003(3) -0.0040(2)
W15 0.0136(3) 0.0136(3) 0.0046(4) 0.0024(3) -0.0030(3) -0.0074(2)
W16 0.0122(3) 0.0112(3) 0.0040(4) 0.0026(3) -0.0020(3) -0.0049(2)
W17 0.0123(3) 0.0099(3) 0.0025(3) 0.0022(3) -0.0021(2) -0.0059(2)
Eu1 0.0157(3) 0.0116(3) 0.0062(5) 0.0027(3) -0.0041(3) -0.0075(3)
Eu2 0.0147(4) 0.0229(4) 0.0107(5) 0.0021(4) -0.0018(3) -0.0074(3)
P1 0.0097(15) 0.0094(15) 0.0070(19) 0.0052(14) -0.0014(14) -0.0032(13)
P2 0.0128(17) 0.0094(17) 0.007(2) 0.0026(16) 0.0011(16) -0.0050(14)
O1 0.014(5) 0.019(5) 0.025(7) 0.004(5) -0.004(4) -0.004(4)
O2 0.023(5) 0.025(5) 0.021(7) 0.010(5) -0.006(5) -0.011(4)
O3 0.019(4) 0.014(4) 0.012(4) -0.003(3) -0.004(3) -0.006(3)
O4 0.014(2) 0.014(2) 0.014(2) 0.0010(10) -0.0033(11) -0.0061(13)
O5 0.009(4) 0.013(4) 0.007(6) 0.002(4) -0.002(4) 0.000(4)
O6 0.013(4) 0.016(4) 0.010(5) 0.004(4) 0.001(4) -0.006(3)
O7 0.008(4) 0.013(4) 0.012(6) 0.004(4) 0.005(4) -0.001(4)
O8 0.019(5) 0.020(5) 0.012(6) 0.001(5) -0.002(4) -0.007(4)
O9 0.009(4) 0.009(4) 0.005(5) -0.003(3) -0.001(3) -0.004(3)
O10 0.010(3) 0.012(3) 0.007(3) -0.002(2) -0.001(2) -0.004(2)
O11 0.015(4) 0.018(5) 0.018(6) 0.005(4) -0.006(4) -0.009(4)
O12 0.015(4) 0.016(4) 0.010(4) 0.001(3) 0.003(3) -0.004(3)
O13 0.017(4) 0.016(4) 0.012(4) 0.006(3) -0.002(3) -0.009(3)
O14 0.012(4) 0.018(4) 0.007(5) 0.003(4) -0.005(3) -0.008(3)
O15 0.015(4) 0.018(4) 0.007(4) 0.000(3) -0.001(3) -0.004(3)
O16 0.014(4) 0.013(4) 0.007(4) 0.003(3) -0.003(3) -0.004(3)
O17 0.014(3) 0.011(3) 0.012(3) -0.002(2) -0.006(2) -0.007(2)
O18 0.022(5) 0.007(4) 0.011(6) 0.001(4) 0.000(4) -0.004(4)
O19 0.022(5) 0.013(5) 0.016(6) -0.001(4) 0.006(4) -0.011(4)
O20 0.016(4) 0.007(4) 0.008(6) -0.002(4) 0.000(4) -0.006(4)
O21 0.023(5) 0.011(4) 0.016(6) 0.004(4) -0.009(4) -0.008(4)
O22 0.012(4) 0.011(4) 0.014(6) 0.002(4) -0.003(4) -0.008(4)
O23 0.016(4) 0.012(4) 0.011(4) 0.005(3) -0.003(3) -0.004(3)
O24 0.008(3) 0.011(3) 0.010(3) 0.003(2) 0.001(2) -0.004(2)
O25 0.019(3) 0.013(3) 0.013(4) -0.003(2) -0.006(2) -0.006(2)
O26 0.026(5) 0.010(4) 0.013(6) 0.001(4) 0.000(4) -0.008(4)
O27 0.011(4) 0.018(5) 0.011(6) 0.001(4) -0.006(4) -0.005(4)
O28 0.017(5) 0.013(4) 0.011(6) 0.000(4) -0.009(4) -0.004(4)
O29 0.016(5) 0.026(5) 0.014(6) 0.002(5) -0.002(4) -0.015(4)
O30 0.007(3) 0.011(3) 0.004(4) 0.001(3) -0.002(3) -0.002(3)
O31 0.016(4) 0.016(5) 0.017(6) -0.003(4) -0.002(4) -0.011(4)
O32 0.017(5) 0.026(5) 0.010(6) -0.001(5) -0.004(4) -0.010(4)
O33 0.011(3) 0.009(3) 0.012(3) 0.001(2) -0.001(2) -0.007(2)
O34 0.022(5) 0.020(5) 0.019(6) 0.008(5) -0.006(5) -0.014(4)
O35 0.017(5) 0.013(5) 0.016(6) 0.009(4) -0.002(4) -0.006(4)
O36 0.024(5) 0.018(5) 0.019(6) 0.010(5) -0.008(5) -0.014(4)
O37 0.014(4) 0.023(5) 0.019(6) 0.009(5) -0.009(4) -0.010(4)
O38 0.014(3) 0.008(3) 0.009(4) 0.002(3) -0.001(3) -0.007(3)
O39 0.019(5) 0.020(5) 0.012(6) 0.009(4) 0.000(4) -0.008(4)
O40 0.012(4) 0.016(5) 0.016(6) 0.001(4) -0.004(4) -0.008(4)
O41 0.010(3) 0.011(3) 0.008(4) 0.005(3) -0.004(3) -0.005(3)
O42 0.005(3) 0.008(3) 0.007(4) -0.002(3) 0.000(3) -0.002(3)
O43 0.011(4) 0.011(4) 0.014(6) 0.000(4) -0.007(4) -0.003(4)
O44 0.007(3) 0.009(3) 0.004(3) 0.001(2) 0.000(2) -0.002(2)
O45 0.008(3) 0.013(3) 0.011(3) 0.004(2) -0.002(2) -0.007(2)
O46 0.016(4) 0.014(4) 0.015(4) 0.007(3) -0.004(3) -0.007(3)
O47 0.006(4) 0.011(4) 0.012(6) 0.002(4) -0.002(4) -0.002(4)
O48 0.017(5) 0.014(5) 0.013(6) 0.005(4) -0.001(4) -0.008(4)
O49 0.011(3) 0.011(4) 0.003(4) 0.000(3) -0.002(3) -0.001(3)
O50 0.015(4) 0.008(4) 0.010(6) -0.002(4) 0.003(4) -0.006(4)
O51 0.017(4) 0.010(4) 0.010(4) -0.002(3) -0.004(3) -0.005(3)
O52 0.014(4) 0.015(5) 0.015(6) 0.003(4) 0.000(4) -0.006(4)
O53 0.017(4) 0.017(4) 0.017(4) 0.008(3) -0.004(3) -0.009(3)
O54 0.014(4) 0.012(4) 0.005(6) 0.000(4) -0.003(4) -0.007(4)
O55 0.020(4) 0.010(4) 0.010(5) 0.004(4) -0.002(4) -0.007(3)
O56 0.010(4) 0.018(4) 0.011(5) 0.000(4) 0.002(3) -0.006(3)
O57 0.007(3) 0.012(4) 0.007(4) -0.004(3) -0.003(3) -0.002(3)
O58 0.021(5) 0.021(5) 0.018(6) -0.001(5) 0.003(5) -0.004(4)
O59 0.016(5) 0.021(5) 0.015(6) 0.005(5) -0.007(4) -0.001(4)
O60 0.014(4) 0.015(4) 0.006(4) 0.003(3) -0.002(3) -0.005(3)
O61 0.027(5) 0.030(5) 0.017(6) 0.009(5) -0.005(5) -0.022(4)
O1W 0.031(5) 0.029(5) 0.032(7) 0.002(5) -0.008(5) -0.019(5)
O2W 0.035(6) 0.027(5) 0.031(7) 0.010(5) -0.015(5) -0.020(5)
O3W 0.035(6) 0.027(5) 0.020(7) 0.002(5) 0.006(5) -0.017(5)
O4W 0.024(5) 0.021(5) 0.026(7) 0.002(5) -0.010(5) -0.005(4)
O5W 0.040(6) 0.052(7) 0.044(8) -0.026(6) -0.013(6) -0.014(5)
O6W 0.045(6) 0.047(7) 0.040(8) 0.009(6) -0.017(6) -0.008(5)
O7W 0.019(5) 0.035(6) 0.027(7) -0.003(5) -0.007(5) -0.006(4)
O8W 0.071(8) 0.053(7) 0.035(8) 0.016(6) -0.002(6) -0.006(6)
O9W 0.056(7) 0.086(8) 0.072(10) 0.039(7) -0.002(7) -0.045(7)
N1 0.049(7) 0.026(6) 0.033(8) 0.016(6) -0.019(6) -0.015(6)
N2 0.036(7) 0.020(6) 0.023(8) 0.004(6) -0.009(6) -0.013(5)
C1 0.049(8) 0.035(8) 0.033(9) 0.004(7) -0.017(7) -0.019(7)
C2 0.026(5) 0.016(5) 0.020(6) -0.001(4) -0.006(4) -0.009(4)
C3 0.021(6) 0.013(6) 0.018(8) 0.008(6) -0.011(6) -0.009(5)
C4 0.028(7) 0.022(7) 0.027(9) 0.000(6) -0.012(6) -0.009(6)
C5 0.023(7) 0.028(7) 0.036(9) 0.003(7) -0.017(6) -0.009(6)
C6 0.037(8) 0.031(8) 0.028(9) 0.002(7) -0.017(7) -0.003(6)
C7 0.030(7) 0.021(7) 0.026(9) 0.000(6) -0.004(6) -0.013(6)
C8 0.023(5) 0.023(5) 0.021(6) 0.007(4) -0.010(4) -0.010(4)
C9 0.026(7) 0.032(7) 0.037(9) 0.003(7) -0.012(7) -0.011(6)
C10 0.035(7) 0.033(8) 0.022(9) 0.003(7) -0.011(7) -0.010(6)
N3 0.029(5) 0.026(5) 0.017(5) 0.004(4) -0.008(4) -0.008(4)
N4 0.032(6) 0.038(7) 0.024(8) 0.009(6) -0.001(6) -0.023(6)
C11 0.021(7) 0.028(7) 0.024(9) -0.002(7) 0.004(6) -0.008(6)
C12 0.015(6) 0.029(7) 0.014(8) 0.002(6) -0.005(6) -0.005(5)
C13 0.024(5) 0.025(5) 0.021(6) -0.002(4) -0.004(4) -0.013(4)
C14 0.019(6) 0.034(7) 0.026(9) 0.011(7) -0.005(6) -0.006(6)
C15 0.037(8) 0.028(7) 0.018(9) 0.000(7) 0.000(7) -0.007(6)
C16 0.033(7) 0.034(8) 0.042(10) 0.017(7) -0.015(7) -0.014(6)
C17 0.009(6) 0.020(6) 0.021(8) -0.003(6) 0.001(6) -0.004(5)
C18 0.013(6) 0.024(7) 0.013(8) -0.005(6) -0.003(6) -0.007(5)
C19 0.019(6) 0.026(7) 0.020(8) 0.001(6) 0.002(6) -0.015(6)
C20 0.039(8) 0.043(8) 0.032(9) -0.008(7) -0.005(7) -0.020(7)
OW1 0.031(6) 0.048(7) 0.029(7) -0.005(6) -0.002(5) -0.014(5)
OW2 0.046(6) 0.033(6) 0.033(8) 0.000(6) -0.010(6) -0.011(5)
OW3 0.033(7) 0.024(7) 0.046(9) -0.013(6) -0.004(6) -0.011(6)
OW4 0.037(7) 0.045(8) 0.038(9) 0.035(7) 0.002(7) -0.007(6)
OW5 0.059(9) 0.045(8) 0.045(10) 0.014(7) -0.013(7) -0.013(7)
OW6 0.056(8) 0.061(9) 0.050(10) 0.007(7) -0.020(7) -0.030(7)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 W1 O20 103.8(5) . . ?
O2 W1 O18 99.2(5) . . ?
O20 W1 O18 88.4(5) . . ?
O2 W1 O57 98.9(5) . . ?
O20 W1 O57 157.1(4) . . ?
O18 W1 O57 91.2(5) . . ?
O2 W1 O22 94.8(5) . . ?
O20 W1 O22 86.1(4) . . ?
O18 W1 O22 165.8(4) . . ?
O57 W1 O22 88.9(4) . . ?
O2 W1 O41 168.6(5) . . ?
O20 W1 O41 85.9(4) . . ?
O18 W1 O41 86.8(4) . . ?
O57 W1 O41 71.2(4) . . ?
O22 W1 O41 79.8(4) . . ?
O40 W2 O36 99.8(5) . . ?
O40 W2 O42 100.6(4) . . ?
O36 W2 O42 93.9(5) . . ?
O40 W2 O54 98.2(4) . . ?
O36 W2 O54 95.5(5) . . ?
O42 W2 O54 157.2(4) . . ?
O40 W2 O14 95.7(5) . . ?
O36 W2 O14 164.2(4) . . ?
O42 W2 O14 80.3(4) . . ?
O54 W2 O14 85.2(4) . . ?
O40 W2 O33 170.9(4) . . ?
O36 W2 O33 83.4(4) . . ?
O42 W2 O33 87.7(4) . . ?
O54 W2 O33 72.9(4) . . ?
O14 W2 O33 81.7(4) . . ?
O40 W2 Eu1 124.3(4) . . ?
O36 W2 Eu1 25.4(3) . . ?
O42 W2 Eu1 94.8(3) . . ?
O54 W2 Eu1 85.1(3) . . ?
O14 W2 Eu1 139.8(3) . . ?
O33 W2 Eu1 58.1(3) . . ?
O61 W3 O6 103.5(5) . . ?
O61 W3 O4 103.2(5) . . ?
O6 W3 O4 90.5(5) . . ?
O61 W3 O52 98.8(5) . . ?
O6 W3 O52 90.3(5) . . ?
O4 W3 O52 157.2(4) . . ?
O61 W3 O13 97.9(5) . . ?
O6 W3 O13 158.5(4) . . ?
O4 W3 O13 86.5(5) . . ?
O52 W3 O13 84.5(4) . . ?
O61 W3 O30 167.2(5) . . ?
O6 W3 O30 86.7(4) . . ?
O4 W3 O30 84.2(4) . . ?
O52 W3 O30 73.2(4) . . ?
O13 W3 O30 71.8(4) . . ?
O32 W4 O13 102.9(5) . . ?
O32 W4 O9 101.3(5) . . ?
O13 W4 O9 155.8(5) . . ?
O32 W4 O11 102.5(5) . . ?
O13 W4 O11 89.1(4) . . ?
O9 W4 O11 85.6(4) . . ?
O32 W4 O53 99.3(5) . . ?
O13 W4 O53 88.4(4) . . ?
O9 W4 O53 87.9(4) . . ?
O11 W4 O53 158.0(5) . . ?
O32 W4 O30 172.3(4) . . ?
O13 W4 O30 72.9(4) . . ?
O9 W4 O30 83.0(4) . . ?
O11 W4 O30 84.1(4) . . ?
O53 W4 O30 74.3(4) . . ?
O31 W5 O12 102.4(5) . . ?
O31 W5 O23 102.3(4) . . ?
O12 W5 O23 91.2(5) . . ?
O31 W5 O48 99.5(4) . . ?
O12 W5 O48 93.6(5) . . ?
O23 W5 O48 156.1(5) . . ?
O31 W5 O6 95.4(5) . . ?
O12 W5 O6 161.9(5) . . ?
O23 W5 O6 81.6(4) . . ?
O48 W5 O6 86.7(4) . . ?
O31 W5 O45 173.0(4) . . ?
O12 W5 O45 81.7(4) . . ?
O23 W5 O45 83.2(4) . . ?
O48 W5 O45 74.4(4) . . ?
O6 W5 O45 81.0(4) . . ?
O26 W6 O35 103.5(5) . . ?
O26 W6 O22 103.2(4) . . ?
O35 W6 O22 95.5(5) . . ?
O26 W6 O54 96.5(4) . . ?
O35 W6 O54 94.8(4) . . ?
O22 W6 O54 154.9(5) . . ?
O26 W6 O55 96.0(5) . . ?
O35 W6 O55 160.5(4) . . ?
O22 W6 O55 79.8(4) . . ?
O54 W6 O55 82.8(4) . . ?
O26 W6 O33 167.1(4) . . ?
O35 W6 O33 81.4(4) . . ?
O22 W6 O33 88.1(4) . . ?
O54 W6 O33 71.0(4) . . ?
O55 W6 O33 79.5(4) . . ?
O26 W6 Eu1 126.1(4) . . ?
O35 W6 Eu1 24.1(3) . . ?
O22 W6 Eu1 96.8(3) . . ?
O54 W6 Eu1 83.8(3) . . ?
O55 W6 Eu1 137.0(3) . . ?
O33 W6 Eu1 57.5(3) . . ?
O34 W7 O7 101.4(5) . . ?
O34 W7 O23 101.9(5) . . ?
O7 W7 O23 94.0(5) . . ?
O34 W7 O38 100.2(4) . . ?
O7 W7 O38 90.9(5) . . ?
O23 W7 O38 155.9(4) . . ?
O34 W7 O4 97.1(5) . . ?
O7 W7 O4 161.5(4) . . ?
O23 W7 O4 83.7(4) . . ?
O38 W7 O4 84.2(4) . . ?
O34 W7 O43 172.6(5) . . ?
O7 W7 O43 81.7(4) . . ?
O23 W7 O43 84.5(4) . . ?
O38 W7 O43 73.0(4) . . ?
O4 W7 O43 79.7(4) . . ?
O39 W8 O28 102.6(6) . . ?
O39 W8 O24 93.5(4) . . ?
O28 W8 O24 102.3(4) . . ?
O39 W8 O57 94.8(5) . . ?
O28 W8 O57 96.8(4) . . ?
O24 W8 O57 156.9(5) . . ?
O39 W8 O12 167.8(5) . . ?
O28 W8 O12 89.6(5) . . ?
O24 W8 O12 84.0(4) . . ?
O57 W8 O12 83.3(4) . . ?
O39 W8 O41 89.1(5) . . ?
O28 W8 O41 165.1(4) . . ?
O24 W8 O41 86.0(4) . . ?
O57 W8 O41 72.6(4) . . ?
O12 W8 O41 78.9(4) . . ?
O58 W9 O15 103.9(5) . . ?
O58 W9 O8 102.2(5) . . ?
O15 W9 O8 87.6(5) . . ?
O58 W9 O52 100.3(5) . . ?
O15 W9 O52 155.8(4) . . ?
O8 W9 O52 87.2(5) . . ?
O58 W9 O53 100.1(5) . . ?
O15 W9 O53 89.0(4) . . ?
O8 W9 O53 157.6(5) . . ?
O52 W9 O53 86.9(4) . . ?
O58 W9 O30 169.8(4) . . ?
O15 W9 O30 84.0(4) . . ?
O8 W9 O30 84.4(4) . . ?
O52 W9 O30 72.0(4) . . ?
O53 W9 O30 73.2(4) . . ?
O1 W10 O46 101.4(5) . . ?
O1 W10 O8 98.5(5) . . ?
O46 W10 O8 88.2(5) . . ?
O1 W10 O48 101.3(5) . . ?
O46 W10 O48 157.3(4) . . ?
O8 W10 O48 88.4(5) . . ?
O1 W10 O18 97.8(5) . . ?
O46 W10 O18 89.8(5) . . ?
O8 W10 O18 163.7(4) . . ?
O48 W10 O18 87.3(5) . . ?
O1 W10 O45 174.2(5) . . ?
O46 W10 O45 84.4(4) . . ?
O8 W10 O45 82.5(4) . . ?
O48 W10 O45 72.9(4) . . ?
O18 W10 O45 81.2(4) . . ?
O25 W11 O55 102.5(5) . . ?
O25 W11 O17 101.9(4) . . ?
O55 W11 O17 93.8(5) . . ?
O25 W11 O20 99.8(4) . . ?
O55 W11 O20 89.4(5) . . ?
O17 W11 O20 156.8(4) . . ?
O25 W11 O21 96.6(5) . . ?
O55 W11 O21 160.8(4) . . ?
O17 W11 O21 84.4(4) . . ?
O20 W11 O21 85.1(4) . . ?
O25 W11 O47 174.2(5) . . ?
O55 W11 O47 81.9(4) . . ?
O17 W11 O47 73.9(3) . . ?
O20 W11 O47 83.8(3) . . ?
O21 W11 O47 79.1(4) . . ?
O59 W12 O50 104.0(5) . . ?
O59 W12 O10 100.4(5) . . ?
O50 W12 O10 91.3(4) . . ?
O59 W12 O42 94.4(5) . . ?
O50 W12 O42 86.7(4) . . ?
O10 W12 O42 165.1(4) . . ?
O59 W12 O27 97.5(5) . . ?
O50 W12 O27 158.3(4) . . ?
O10 W12 O27 87.8(5) . . ?
O42 W12 O27 88.6(4) . . ?
O59 W12 O44 168.5(5) . . ?
O50 W12 O44 85.6(4) . . ?
O10 W12 O44 85.5(4) . . ?
O42 W12 O44 79.6(4) . . ?
O27 W12 O44 72.7(3) . . ?
O5 W13 O38 100.0(4) . . ?
O5 W13 O11 97.8(5) . . ?
O38 W13 O11 90.1(5) . . ?
O5 W13 O49 102.5(4) . . ?
O38 W13 O49 157.5(4) . . ?
O11 W13 O49 86.3(4) . . ?
O5 W13 O10 98.8(5) . . ?
O38 W13 O10 89.7(4) . . ?
O11 W13 O10 163.2(4) . . ?
O49 W13 O10 87.4(4) . . ?
O5 W13 O43 174.2(4) . . ?
O38 W13 O43 74.1(4) . . ?
O11 W13 O43 82.3(4) . . ?
O49 W13 O43 83.4(4) . . ?
O10 W13 O43 81.5(4) . . ?
O3 W14 O21 102.0(5) . . ?
O3 W14 O46 102.6(5) . . ?
O21 W14 O46 89.0(5) . . ?
O3 W14 O16 97.5(5) . . ?
O21 W14 O16 95.3(5) . . ?
O46 W14 O16 158.1(4) . . ?
O3 W14 O15 95.4(5) . . ?
O21 W14 O15 162.2(4) . . ?
O46 W14 O15 83.8(4) . . ?
O16 W14 O15 85.8(4) . . ?
O3 W14 O56 170.3(5) . . ?
O21 W14 O56 82.7(4) . . ?
O46 W14 O56 85.8(4) . . ?
O16 W14 O56 73.5(4) . . ?
O15 W14 O56 80.7(4) . . ?
O29 W15 O14 99.6(5) . . ?
O29 W15 O17 101.2(4) . . ?
O14 W15 O17 93.6(5) . . ?
O29 W15 O50 101.8(4) . . ?
O14 W15 O50 86.6(4) . . ?
O17 W15 O50 156.6(4) . . ?
O29 W15 O19 96.4(5) . . ?
O14 W15 O19 163.0(4) . . ?
O17 W15 O19 88.8(4) . . ?
O50 W15 O19 84.6(4) . . ?
O29 W15 O47 175.8(4) . . ?
O14 W15 O47 81.4(4) . . ?
O17 W15 O47 74.6(4) . . ?
O50 W15 O47 82.2(4) . . ?
O19 W15 O47 83.0(4) . . ?
O60 W16 O19 102.0(5) . . ?
O60 W16 O49 100.1(4) . . ?
O19 W16 O49 91.8(4) . . ?
O60 W16 O16 99.0(4) . . ?
O19 W16 O16 91.0(4) . . ?
O49 W16 O16 159.6(4) . . ?
O60 W16 O9 93.3(5) . . ?
O19 W16 O9 164.7(5) . . ?
O49 W16 O9 86.2(4) . . ?
O16 W16 O9 85.8(4) . . ?
O60 W16 O56 170.7(4) . . ?
O19 W16 O56 83.7(4) . . ?
O49 W16 O56 86.9(4) . . ?
O16 W16 O56 73.4(4) . . ?
O9 W16 O56 81.0(4) . . ?
O51 W17 O37 102.6(5) . . ?
O51 W17 O27 100.6(4) . . ?
O37 W17 O27 93.2(5) . . ?
O51 W17 O24 100.0(4) . . ?
O37 W17 O24 93.4(4) . . ?
O27 W17 O24 156.4(4) . . ?
O51 W17 O7 90.9(5) . . ?
O37 W17 O7 166.3(5) . . ?
O27 W17 O7 85.6(4) . . ?
O24 W17 O7 82.6(4) . . ?
O51 W17 O44 168.3(5) . . ?
O37 W17 O44 88.1(4) . . ?
O27 W17 O44 73.9(4) . . ?
O24 W17 O44 83.7(4) . . ?
O7 W17 O44 78.5(4) . . ?
O35 Eu1 O36 77.4(4) . . ?
O35 Eu1 O37 118.9(4) . . ?
O36 Eu1 O37 76.3(4) . . ?
O35 Eu1 O39 74.7(4) . . ?
O36 Eu1 O39 118.7(4) . . ?
O37 Eu1 O39 71.8(4) . . ?
O35 Eu1 O2W 77.0(4) . . ?
O36 Eu1 O2W 141.3(4) . . ?
O37 Eu1 O2W 142.1(4) . . ?
O39 Eu1 O2W 81.3(4) . . ?
O35 Eu1 O51 140.6(3) . 2_567 ?
O36 Eu1 O51 139.8(3) . 2_567 ?
O37 Eu1 O51 72.6(4) . 2_567 ?
O39 Eu1 O51 74.2(4) . 2_567 ?
O2W Eu1 O51 74.8(4) . 2_567 ?
O35 Eu1 O1W 143.8(3) . . ?
O36 Eu1 O1W 76.8(4) . . ?
O37 Eu1 O1W 78.6(4) . . ?
O39 Eu1 O1W 140.8(4) . . ?
O2W Eu1 O1W 109.4(4) . . ?
O51 Eu1 O1W 72.8(3) 2_567 . ?
O35 Eu1 O26 74.8(3) . 2_557 ?
O36 Eu1 O26 70.7(4) . 2_557 ?
O37 Eu1 O26 140.3(3) . 2_557 ?
O39 Eu1 O26 144.6(3) . 2_557 ?
O2W Eu1 O26 74.8(4) . 2_557 ?
O51 Eu1 O26 122.4(4) 2_567 2_557 ?
O1W Eu1 O26 73.0(3) . 2_557 ?
O35 Eu1 W2 65.9(3) . . ?
O36 Eu1 W2 18.7(3) . . ?
O37 Eu1 W2 72.0(3) . . ?
O39 Eu1 W2 100.5(3) . . ?
O2W Eu1 W2 140.6(3) . . ?
O51 Eu1 W2 144.0(3) 2_567 . ?
O1W Eu1 W2 93.9(3) . . ?
O26 Eu1 W2 82.7(3) 2_557 . ?
O35 Eu1 W6 17.9(3) . . ?
O36 Eu1 W6 66.2(3) . . ?
O37 Eu1 W6 101.7(3) . . ?
O39 Eu1 W6 71.1(3) . . ?
O2W Eu1 W6 93.9(3) . . ?
O51 Eu1 W6 144.8(2) 2_567 . ?
O1W Eu1 W6 141.4(3) . . ?
O26 Eu1 W6 84.7(2) 2_557 . ?
W2 Eu1 W6 51.51(3) . . ?
O40 Eu2 O28 113.0(4) . 1_455 ?
O40 Eu2 O4W 69.8(4) . . ?
O28 Eu2 O4W 72.4(3) 1_455 . ?
O40 Eu2 O8W 127.9(5) . . ?
O28 Eu2 O8W 119.1(5) 1_455 . ?
O4W Eu2 O8W 128.1(5) . . ?
O40 Eu2 O3W 125.5(4) . . ?
O28 Eu2 O3W 70.4(4) 1_455 . ?
O4W Eu2 O3W 142.8(4) . . ?
O8W Eu2 O3W 72.8(5) . . ?
O40 Eu2 O9W 136.4(5) . . ?
O28 Eu2 O9W 70.1(5) 1_455 . ?
O4W Eu2 O9W 70.4(5) . . ?
O8W Eu2 O9W 68.4(7) . . ?
O3W Eu2 O9W 97.2(5) . . ?
O40 Eu2 O5W 70.7(4) . . ?
O28 Eu2 O5W 137.2(4) 1_455 . ?
O4W Eu2 O5W 138.3(4) . . ?
O8W Eu2 O5W 69.9(6) . . ?
O3W Eu2 O5W 74.0(4) . . ?
O9W Eu2 O5W 138.1(6) . . ?
O40 Eu2 O6W 72.0(4) . . ?
O28 Eu2 O6W 139.1(4) 1_455 . ?
O4W Eu2 O6W 71.9(5) . . ?
O8W Eu2 O6W 70.9(5) . . ?
O3W Eu2 O6W 142.1(5) . . ?
O9W Eu2 O6W 79.5(5) . . ?
O5W Eu2 O6W 83.6(5) . . ?
O40 Eu2 O7W 64.7(3) . . ?
O28 Eu2 O7W 70.9(4) 1_455 . ?
O4W Eu2 O7W 100.8(4) . . ?
O8W Eu2 O7W 131.0(5) . . ?
O3W Eu2 O7W 66.3(4) . . ?
O9W Eu2 O7W 140.8(5) . . ?
O5W Eu2 O7W 73.7(5) . . ?
O6W Eu2 O7W 135.6(4) . . ?
O44 P1 O47 109.8(6) . . ?
O44 P1 O41 110.2(5) . . ?
O47 P1 O41 110.7(5) . . ?
O44 P1 O33 108.6(5) . . ?
O47 P1 O33 109.8(6) . . ?
O41 P1 O33 107.7(6) . . ?
O56 P2 O45 111.7(6) . . ?
O56 P2 O43 110.7(5) . . ?
O45 P2 O43 110.6(6) . . ?
O56 P2 O30 109.1(6) . . ?
O45 P2 O30 108.2(5) . . ?
O43 P2 O30 106.4(6) . . ?
W3 O4 W7 146.2(6) . . ?
W3 O6 W5 149.1(5) . . ?
W7 O7 W17 161.2(6) . . ?
W10 O8 W9 148.2(6) . . ?
W4 O9 W16 151.1(6) . . ?
W12 O10 W13 159.3(6) . . ?
W13 O11 W4 151.5(6) . . ?
W5 O12 W8 162.0(5) . . ?
W4 O13 W3 123.1(5) . . ?
W15 O14 W2 154.2(5) . . ?
W9 O15 W14 151.8(7) . . ?
W14 O16 W16 120.3(6) . . ?
W15 O17 W11 122.5(5) . . ?
W1 O18 W10 160.2(6) . . ?
W16 O19 W15 161.2(6) . . ?
W1 O20 W11 148.3(6) . . ?
W14 O21 W11 163.6(6) . . ?
W6 O22 W1 153.2(6) . . ?
W7 O23 W5 158.3(7) . . ?
W8 O24 W17 142.0(5) . . ?
W6 O26 Eu1 137.6(5) . 2_557 ?
W17 O27 W12 121.2(5) . . ?
W8 O28 Eu2 155.4(5) . 1_655 ?
P2 O30 W3 124.8(6) . . ?
P2 O30 W4 125.3(5) . . ?
W3 O30 W4 92.1(4) . . ?
P2 O30 W9 123.0(5) . . ?
W3 O30 W9 91.6(3) . . ?
W4 O30 W9 90.0(4) . . ?
P1 O33 W2 126.2(6) . . ?
P1 O33 W6 126.5(5) . . ?
W2 O33 W6 94.7(4) . . ?
W6 O35 Eu1 138.0(6) . . ?
W2 O36 Eu1 135.9(6) . . ?
W17 O37 Eu1 158.0(5) . . ?
W13 O38 W7 122.7(5) . . ?
W8 O39 Eu1 157.3(6) . . ?
W2 O40 Eu2 154.1(6) . . ?
P1 O41 W8 127.9(6) . . ?
P1 O41 W1 128.1(5) . . ?
W8 O41 W1 93.2(3) . . ?
W2 O42 W12 152.9(5) . . ?
P2 O43 W7 128.5(5) . . ?
P2 O43 W13 128.6(7) . . ?
W7 O43 W13 89.7(3) . . ?
P1 O44 W17 128.1(6) . . ?
P1 O44 W12 127.2(5) . . ?
W17 O44 W12 92.2(3) . . ?
P2 O45 W5 130.1(5) . . ?
P2 O45 W10 126.4(6) . . ?
W5 O45 W10 89.5(3) . . ?
W10 O46 W14 151.7(6) . . ?
P1 O47 W15 126.0(5) . . ?
P1 O47 W11 124.1(6) . . ?
W15 O47 W11 88.7(3) . . ?
W5 O48 W10 122.7(5) . . ?
W16 O49 W13 150.4(5) . . ?
W12 O50 W15 149.9(7) . . ?
W17 O51 Eu1 155.8(5) . 2_567 ?
W9 O52 W3 123.2(5) . . ?
W4 O53 W9 122.4(6) . . ?
W2 O54 W6 119.5(5) . . ?
W11 O55 W6 153.6(6) . . ?
P2 O56 W16 127.3(6) . . ?
P2 O56 W14 128.2(5) . . ?
W16 O56 W14 91.8(4) . . ?
W1 O57 W8 122.9(5) . . ?
C5 N1 C1 124.6(18) . . ?
C5 N1 H1 117.7 . . ?
C1 N1 H1 117.7 . . ?
C10 N2 C6 124.2(18) . . ?
C10 N2 H2 117.9 . . ?
C6 N2 H2 117.9 . . ?
C2 C1 N1 118(2) . . ?
C2 C1 H1A 120.9 . . ?
N1 C1 H1A 120.9 . . ?
C1 C2 C3 120.8(17) . . ?
C1 C2 H2A 119.6 . . ?
C3 C2 H2A 119.6 . . ?
C4 C3 C2 120.8(16) . . ?
C4 C3 C8 116.9(17) . . ?
C2 C3 C8 122.3(15) . . ?
C3 C4 C5 115.6(19) . . ?
C3 C4 H4 122.2 . . ?
C5 C4 H4 122.2 . . ?
N1 C5 C4 120.1(17) . . ?
N1 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
N2 C6 C7 118.8(17) . . ?
N2 C6 H6 120.6 . . ?
C7 C6 H6 120.6 . . ?
C6 C7 C8 117.5(18) . . ?
C6 C7 H7 121.2 . . ?
C8 C7 H7 121.2 . . ?
C9 C8 C7 117.9(16) . . ?
C9 C8 C3 121.8(14) . . ?
C7 C8 C3 120.3(16) . . ?
C10 C9 C8 119.7(17) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
N2 C10 C9 122(2) . . ?
N2 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
C15 N3 C11 124.5(18) . . ?
C15 N3 H3 117.7 . . ?
C11 N3 H3 117.7 . . ?
C20 N4 C16 120.0(19) . . ?
C20 N4 H4A 120.0 . . ?
C16 N4 H4A 120.0 . . ?
N3 C11 C12 118.6(15) . . ?
N3 C11 H11 120.7 . . ?
C12 C11 H11 120.7 . . ?
C11 C12 C13 120.7(17) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C12 C13 C14 115.2(18) . . ?
C12 C13 C18 123.2(16) . . ?
C14 C13 C18 121.5(15) . . ?
C15 C14 C13 122.8(17) . . ?
C15 C14 H14 118.6 . . ?
C13 C14 H14 118.6 . . ?
C14 C15 N3 118.0(19) . . ?
C14 C15 H15 121.0 . . ?
N3 C15 H15 121.0 . . ?
N4 C16 C17 119.4(17) . . ?
N4 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C18 C17 C16 119.5(16) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C17 C18 C19 119.6(18) . . ?
C17 C18 C13 120.1(15) . . ?
C19 C18 C13 120.3(15) . . ?
C20 C19 C18 117.9(17) . . ?
C20 C19 H19 121.0 . . ?
C18 C19 H19 121.0 . . ?
N4 C20 C19 123.3(18) . . ?
N4 C20 H20 118.3 . . ?
C19 C20 H20 118.3 . . ?
HW1A OW1 HW1B 111(4) . . ?
HW2A OW2 HW2B 111(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 O2 1.710(10) . ?
W1 O20 1.864(10) . ?
W1 O18 1.881(11) . ?
W1 O57 1.904(10) . ?
W1 O22 1.962(10) . ?
W1 O41 2.366(9) . ?
W2 O40 1.744(9) . ?
W2 O36 1.763(12) . ?
W2 O42 1.902(10) . ?
W2 O54 1.906(9) . ?
W2 O14 2.030(11) . ?
W2 O33 2.247(9) . ?
W2 Eu1 3.8285(13) . ?
W3 O61 1.684(10) . ?
W3 O6 1.835(11) . ?
W3 O4 1.872(10) . ?
W3 O52 1.947(10) . ?
W3 O13 1.984(11) . ?
W3 O30 2.346(9) . ?
W4 O32 1.691(12) . ?
W4 O13 1.877(10) . ?
W4 O9 1.887(9) . ?
W4 O11 1.919(11) . ?
W4 O53 1.926(10) . ?
W4 O30 2.371(10) . ?
W5 O31 1.717(10) . ?
W5 O12 1.760(11) . ?
W5 O23 1.893(9) . ?
W5 O48 1.895(10) . ?
W5 O6 2.020(12) . ?
W5 O45 2.362(10) . ?
W6 O26 1.751(10) . ?
W6 O35 1.767(12) . ?
W6 O22 1.916(9) . ?
W6 O54 1.959(9) . ?
W6 O55 2.057(12) . ?
W6 O33 2.292(9) . ?
W6 Eu1 3.8542(18) . ?
W7 O34 1.712(10) . ?
W7 O7 1.808(11) . ?
W7 O23 1.879(10) . ?
W7 O38 1.949(10) . ?
W7 O4 2.024(11) . ?
W7 O43 2.369(9) . ?
W8 O39 1.726(11) . ?
W8 O28 1.731(10) . ?
W8 O24 1.898(9) . ?
W8 O57 1.938(9) . ?
W8 O12 2.100(11) . ?
W8 O41 2.281(10) . ?
W9 O58 1.717(11) . ?
W9 O15 1.871(10) . ?
W9 O8 1.912(12) . ?
W9 O52 1.927(10) . ?
W9 O53 1.934(11) . ?
W9 O30 2.410(9) . ?
W10 O1 1.688(9) . ?
W10 O46 1.883(10) . ?
W10 O8 1.907(12) . ?
W10 O48 1.926(10) . ?
W10 O18 1.927(12) . ?
W10 O45 2.402(9) . ?
W11 O25 1.681(9) . ?
W11 O55 1.797(12) . ?
W11 O17 1.915(9) . ?
W11 O20 1.914(10) . ?
W11 O21 2.020(12) . ?
W11 O47 2.392(9) . ?
W12 O59 1.720(9) . ?
W12 O50 1.843(10) . ?
W12 O10 1.866(11) . ?
W12 O42 1.937(11) . ?
W12 O27 1.970(10) . ?
W12 O44 2.362(9) . ?
W13 O5 1.694(9) . ?
W13 O38 1.865(10) . ?
W13 O11 1.890(11) . ?
W13 O49 1.919(9) . ?
W13 O10 1.931(11) . ?
W13 O43 2.377(9) . ?
W14 O3 1.699(10) . ?
W14 O21 1.802(12) . ?
W14 O46 1.914(11) . ?
W14 O16 1.919(10) . ?
W14 O15 1.981(11) . ?
W14 O56 2.344(10) . ?
W15 O29 1.706(10) . ?
W15 O14 1.826(11) . ?
W15 O17 1.890(9) . ?
W15 O50 1.932(9) . ?
W15 O19 1.973(12) . ?
W15 O47 2.380(9) . ?
W16 O60 1.704(11) . ?
W16 O19 1.832(11) . ?
W16 O49 1.871(9) . ?
W16 O16 1.948(9) . ?
W16 O9 1.952(10) . ?
W16 O56 2.329(11) . ?
W17 O51 1.714(9) . ?
W17 O37 1.743(11) . ?
W17 O27 1.925(9) . ?
W17 O24 1.927(9) . ?
W17 O7 2.031(11) . ?
W17 O44 2.345(10) . ?
Eu1 O35 2.354(10) . ?
Eu1 O36 2.360(11) . ?
Eu1 O37 2.368(11) . ?
Eu1 O39 2.412(10) . ?
Eu1 O2W 2.437(13) . ?
Eu1 O51 2.479(9) 2_567 ?
Eu1 O1W 2.543(12) . ?
Eu1 O26 2.551(11) 2_557 ?
Eu2 O40 2.373(10) . ?
Eu2 O28 2.416(10) 1_455 ?
Eu2 O4W 2.454(11) . ?
Eu2 O8W 2.461(18) . ?
Eu2 O3W 2.464(11) . ?
Eu2 O9W 2.479(15) . ?
Eu2 O5W 2.487(13) . ?
Eu2 O6W 2.530(14) . ?
Eu2 O7W 2.758(14) . ?
P1 O44 1.531(9) . ?
P1 O47 1.539(11) . ?
P1 O41 1.550(10) . ?
P1 O33 1.564(11) . ?
P2 O56 1.529(10) . ?
P2 O45 1.529(11) . ?
P2 O43 1.534(10) . ?
P2 O30 1.552(11) . ?
O26 Eu1 2.551(11) 2_557 ?
O28 Eu2 2.416(10) 1_655 ?
O51 Eu1 2.479(9) 2_567 ?
N1 C5 1.30(3) . ?
N1 C1 1.35(2) . ?
N1 H1 0.8600 . ?
N2 C10 1.30(2) . ?
N2 C6 1.30(3) . ?
N2 H2 0.8600 . ?
C1 C2 1.33(3) . ?
C1 H1A 0.9300 . ?
C2 C3 1.39(2) . ?
C2 H2A 0.9300 . ?
C3 C4 1.38(2) . ?
C3 C8 1.47(2) . ?
C4 C5 1.43(3) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.41(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.43(2) . ?
C7 H7 0.9300 . ?
C8 C9 1.39(3) . ?
C9 C10 1.33(3) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
N3 C15 1.32(2) . ?
N3 C11 1.33(2) . ?
N3 H3 0.8600 . ?
N4 C20 1.31(2) . ?
N4 C16 1.33(2) . ?
N4 H4A 0.8600 . ?
C11 C12 1.34(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.40(2) . ?
C12 H12 0.9300 . ?
C13 C14 1.42(3) . ?
C13 C18 1.47(3) . ?
C14 C15 1.30(3) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.40(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.34(2) . ?
C17 H17 0.9300 . ?
C18 C19 1.38(2) . ?
C19 C20 1.35(3) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
OW1 HW1A 0.82(2) . ?
OW1 HW1B 0.82(2) . ?
OW2 HW2A 0.82(2) . ?
OW2 HW2B 0.82(2) . ?
|
1101175.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/11/1101175.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101175
loop_
_publ_author_name
'Ouellette, Wayne'
'Yu, Ming Hui'
'O'Connor, Charles J.'
'Zubieta, Jon'
_publ_section_title
;
Structural Diversity of the Oxovanadium Organodiphosphonate System:
A Platform for the Design of Void Channels
;
_journal_issue 8
_journal_name_full 'Inorganic Chemistry'
_journal_page_first 3224
_journal_page_last 3239
_journal_paper_doi 10.1021/ic0517422
_journal_volume 45
_journal_year 2006
_chemical_formula_sum 'C0.5 H2 O2.5 P0.5 V0.5'
_chemical_formula_weight 88.98
_space_group_IT_number 63
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_Hall '-C 2c 2'
_symmetry_space_group_name_H-M 'C m c m'
_cell_angle_alpha 90.00
_cell_angle_beta 90.00
_cell_angle_gamma 90.00
_cell_formula_units_Z 16
_cell_length_a 7.4670(5)
_cell_length_b 13.8824(9)
_cell_length_c 9.3289(6)
_cell_measurement_temperature 90(2)
_cell_volume 967.03(11)
_diffrn_ambient_temperature 90(2)
_exptl_crystal_density_diffrn 2.445
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
;
_cod_original_formula_sum 'C0.50 H2 O2.50 P0.50 V0.50'
_cod_database_code 1101175
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -y+1/2, z-1/2'
'-x+1/2, y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
V1 V 0.20578(5) 0.23916(3) 0.2500 0.00785(14) Uani 1 2 d S . .
P1 P 0.0000 0.34326(4) 0.51600(5) 0.00666(16) Uani 1 2 d S . .
O1 O 0.0000 0.26945(10) 0.38945(16) 0.0078(3) Uani 1 2 d S . .
O2 O 0.0000 0.10926(17) 0.2500 0.0111(4) Uani 1 4 d S . .
O3 O 0.32849(15) 0.16633(8) 0.39904(12) 0.0112(2) Uani 1 1 d . . .
O4 O 0.3029(2) 0.34148(12) 0.2500 0.0152(4) Uani 1 2 d S . .
O90 O 1.0000 0.0395(3) 0.5350(4) 0.0186(7) Uani 0.50 2 d SP . .
H90 H 0.8995 0.0475 0.5737 0.028 Uiso 0.50 1 calc PR . .
C1 C 0.0000 0.46123(15) 0.4415(2) 0.0117(4) Uani 1 2 d S . .
H1A H 0.1072 0.4694 0.3802 0.014 Uiso 0.50 1 calc PR . .
H1B H -0.1072 0.4694 0.3802 0.014 Uiso 0.50 1 calc PR . .
H2 H 0.0000 0.080(3) 0.308(4) 0.038(11) Uiso 1 2 d S . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
V1 0.0070(2) 0.0094(2) 0.0072(2) 0.000 0.000 0.00059(11)
P1 0.0063(3) 0.0085(3) 0.0052(3) 0.00031(16) 0.000 0.000
O1 0.0073(7) 0.0093(6) 0.0068(7) -0.0025(5) 0.000 0.000
O2 0.0143(11) 0.0110(10) 0.0080(10) 0.000 0.000 0.000
O3 0.0096(5) 0.0134(5) 0.0105(5) -0.0005(4) -0.0041(4) 0.0022(4)
O4 0.0121(8) 0.0124(8) 0.0211(8) 0.000 0.000 -0.0014(5)
O90 0.0193(16) 0.0177(16) 0.0189(17) -0.0001(13) 0.000 0.000
C1 0.0166(10) 0.0106(9) 0.0077(9) -0.0005(7) 0.000 0.000
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
V1 O4 1.5948(17) . ?
V1 O3 1.9480(11) 10_556 ?
V1 O3 1.9480(11) . ?
V1 O1 2.0567(10) . ?
V1 O1 2.0568(10) 10_556 ?
V1 O2 2.3692(18) . ?
V1 V1 3.0731(7) 3 ?
P1 O3 1.5120(11) 13_556 ?
P1 O3 1.5120(11) 8_456 ?
P1 O1 1.5632(15) . ?
P1 C1 1.779(2) . ?
O1 V1 2.0567(10) 3 ?
O2 V1 2.3692(18) 3 ?
O2 H2 0.67(4) . ?
O3 P1 1.5120(11) 13_556 ?
O90 H90 0.8400 . ?
C1 C1 1.534(4) 9_566 ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
|
1101176.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/11/1101176.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101176
loop_
_publ_author_name
'Ouellette, Wayne'
'Yu, Ming Hui'
'O'Connor, Charles J.'
'Zubieta, Jon'
_publ_section_title
;
Structural Diversity of the Oxovanadium Organodiphosphonate System:
A Platform for the Design of Void Channels
;
_journal_issue 8
_journal_name_full 'Inorganic Chemistry'
_journal_page_first 3224
_journal_page_last 3239
_journal_paper_doi 10.1021/ic0517422
_journal_volume 45
_journal_year 2006
_chemical_formula_sum 'C0.75 H3 O2.75 P0.5 V0.5'
_chemical_formula_weight 96.99
_space_group_IT_number 71
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_Hall '-I 2 2'
_symmetry_space_group_name_H-M 'I m m m'
_cell_angle_alpha 90.00
_cell_angle_beta 90.00
_cell_angle_gamma 90.00
_cell_formula_units_Z 16
_cell_length_a 7.4265(13)
_cell_length_b 9.3477(16)
_cell_length_c 16.793(3)
_cell_measurement_temperature 90(2)
_cell_volume 1165.8(3)
_diffrn_ambient_temperature 90(2)
_exptl_crystal_density_diffrn 2.210
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
;
_cod_original_formula_sum 'C0.75 H3 O2.75 P0.50 V0.50'
_cod_database_code 1101176
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
V1 V 0.20621(14) 0.5000 0.24238(5) 0.0199(3) Uani 1 2 d S . .
P1 P 0.0000 0.23139(13) 0.32989(7) 0.0171(3) Uani 1 2 d S . .
O1 O 0.3271(4) 0.3522(3) 0.17987(16) 0.0254(7) Uani 1 1 d . . .
O2 O 0.3071(6) 0.5000 0.3258(2) 0.0281(9) Uani 1 2 d S . .
O3 O 0.0000 0.3610(4) 0.2703(2) 0.0191(8) Uani 1 2 d S . .
O90 O 0.0000 0.5000 0.1407(3) 0.0235(12) Uani 1 4 d S . .
O91 O 0.0000 0.2346(5) 0.0810(3) 0.0578(17) Uani 1 2 d S . .
C1 C 0.0000 0.3084(5) 0.4260(3) 0.0156(9) Uani 1 2 d S . .
H1A H 0.1071 0.3711 0.4296 0.019 Uiso 0.50 1 calc PR . .
H1B H -0.1071 0.3711 0.4296 0.019 Uiso 0.50 1 calc PR . .
C2 C 0.0000 0.2122(7) 0.5000 0.0143(13) Uani 1 4 d S . .
H2A H 0.1081 0.1503 0.5000 0.017 Uiso 0.50 2 calc SPR . .
H2B H -0.1081 0.1503 0.5000 0.017 Uiso 0.50 2 calc SPR . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
V1 0.0413(6) 0.0066(4) 0.0119(4) 0.000 0.0083(4) 0.000
P1 0.0370(8) 0.0045(5) 0.0098(6) -0.0001(4) 0.000 0.000
O1 0.0464(17) 0.0104(11) 0.0193(13) 0.0019(10) 0.0128(12) 0.0074(11)
O2 0.039(2) 0.029(2) 0.0158(18) 0.000 0.0108(17) 0.000
O3 0.038(2) 0.0076(15) 0.0115(16) 0.0019(12) 0.000 0.000
O90 0.052(4) 0.007(2) 0.012(2) 0.000 0.000 0.000
O91 0.119(5) 0.024(2) 0.030(3) -0.011(2) 0.000 0.000
C1 0.026(2) 0.009(2) 0.012(2) 0.0009(17) 0.000 0.000
C2 0.014(3) 0.011(3) 0.018(3) 0.000 0.000 0.000
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
V1 O2 1.588(4) . ?
V1 O1 1.954(3) . ?
V1 O1 1.954(3) 11_565 ?
V1 O3 2.062(2) . ?
V1 O3 2.062(2) 2_565 ?
V1 O90 2.294(4) . ?
V1 V1 3.063(2) 2_565 ?
P1 O1 1.512(3) 8_455 ?
P1 O1 1.512(3) 13 ?
P1 O3 1.572(4) . ?
P1 C1 1.767(5) . ?
O1 P1 1.512(3) 13 ?
O3 V1 2.062(2) 2_565 ?
O90 V1 2.294(4) 2_565 ?
C1 C2 1.534(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C1 1.534(6) 10_556 ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
|
1101177.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/11/1101177.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101177
loop_
_publ_author_name
'Ouellette, Wayne'
'Yu, Ming Hui'
'O'Connor, Charles J.'
'Zubieta, Jon'
_publ_section_title
;
Structural Diversity of the Oxovanadium Organodiphosphonate System:
A Platform for the Design of Void Channels
;
_journal_issue 8
_journal_name_full 'Inorganic Chemistry'
_journal_page_first 3224
_journal_page_last 3239
_journal_paper_doi 10.1021/ic0517422
_journal_volume 45
_journal_year 2006
_chemical_formula_sum 'C H4 O3 P0.5 V0.5'
_chemical_formula_weight 105.00
_space_group_IT_number 63
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_Hall '-C 2c 2'
_symmetry_space_group_name_H-M 'C m c m'
_cell_angle_alpha 90.00
_cell_angle_beta 90.00
_cell_angle_gamma 90.00
_cell_formula_units_Z 16
_cell_length_a 7.4362(5)
_cell_length_b 19.1491(12)
_cell_length_c 9.3446(6)
_cell_measurement_temperature 90(2)
_cell_volume 1330.64(15)
_diffrn_ambient_temperature 90(2)
_exptl_crystal_density_diffrn 2.096
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
;
_cod_original_formula_sum 'C H4 O3 P0.50 V0.50'
_cod_database_code 1101177
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -y+1/2, z-1/2'
'-x+1/2, y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
V1 V 0.20583(8) 0.25889(3) 0.7500 0.00606(17) Uani 1 2 d S . .
P1 P 0.0000 0.18052(4) 0.48448(9) 0.0050(2) Uani 1 2 d S . .
O1 O 0.0000 0.23467(12) 0.6099(3) 0.0068(5) Uani 1 2 d S . .
O2 O 0.3276(2) 0.31228(9) 0.60042(18) 0.0098(4) Uani 1 1 d . . .
O3 O 0.0000 0.3486(2) 0.7500 0.0088(7) Uani 1 4 d S . .
O4 O 0.3053(3) 0.18516(14) 0.7500 0.0131(5) Uani 1 2 d S . .
O90A O 0.0000 0.3999(4) 0.4759(6) 0.0290(19) Uani 0.670(19) 2 d SP A 1
O90B O 0.0000 0.4456(11) 0.537(2) 0.060(8) Uani 0.330(19) 2 d SP A 2
O91 O 0.0000 0.528(3) 0.7500 0.57(5) Uani 1 4 d S . .
C1 C 0.0000 0.09621(17) 0.5641(4) 0.0084(6) Uani 1 2 d S . .
H1A H 0.1073 0.0923 0.6263 0.010 Uiso 0.50 1 calc PR . .
H1B H -0.1073 0.0923 0.6263 0.010 Uiso 0.50 1 calc PR . .
C2 C 0.0000 0.03485(17) 0.4601(4) 0.0109(7) Uani 1 2 d S . .
H2A H 0.1077 0.0376 0.3981 0.013 Uiso 0.50 1 calc PR . .
H2B H -0.1077 0.0376 0.3981 0.013 Uiso 0.50 1 calc PR . .
H3 H 0.0000 0.370(3) 0.693(6) 0.040(19) Uiso 1 2 d S . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
V1 0.0047(3) 0.0091(3) 0.0043(3) 0.000 0.000 -0.0005(2)
P1 0.0053(4) 0.0069(4) 0.0028(4) 0.0002(3) 0.000 0.000
O1 0.0063(11) 0.0102(11) 0.0040(10) -0.0013(9) 0.000 0.000
O2 0.0092(8) 0.0120(8) 0.0081(8) -0.0007(6) 0.0037(7) -0.0013(6)
O3 0.0090(16) 0.0106(17) 0.0068(17) 0.000 0.000 0.000
O4 0.0082(12) 0.0137(12) 0.0174(13) 0.000 0.000 0.0011(10)
O90A 0.034(3) 0.033(4) 0.020(3) 0.005(2) 0.000 0.000
O90B 0.041(7) 0.064(14) 0.073(14) 0.053(12) 0.000 0.000
O91 0.31(4) 1.22(15) 0.16(3) 0.000 0.000 0.000
C1 0.0113(15) 0.0075(14) 0.0065(14) 0.0006(12) 0.000 0.000
C2 0.0170(16) 0.0085(16) 0.0072(15) -0.0009(12) 0.000 0.000
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
V1 O4 1.594(3) . ?
V1 O2 1.9541(18) . ?
V1 O2 1.9541(18) 10_557 ?
V1 O1 2.0669(17) 10_557 ?
V1 O1 2.0669(17) . ?
V1 O3 2.300(3) . ?
V1 V1 3.0611(11) 3_556 ?
P1 O2 1.5142(18) 8_456 ?
P1 O2 1.5142(18) 13_556 ?
P1 O1 1.565(2) . ?
P1 C1 1.778(3) . ?
O1 V1 2.0669(17) 3_556 ?
O2 P1 1.5142(18) 13_556 ?
O3 V1 2.300(3) 3_556 ?
O3 H3 0.67(5) . ?
C1 C2 1.524(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C2 1.529(7) 9_556 ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
|
1101178.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/11/1101178.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101178
loop_
_publ_author_name
'Ouellette, Wayne'
'Yu, Ming Hui'
'O'Connor, Charles J.'
'Zubieta, Jon'
_publ_section_title
;
Structural Diversity of the Oxovanadium Organodiphosphonate System:
A Platform for the Design of Void Channels
;
_journal_issue 8
_journal_name_full 'Inorganic Chemistry'
_journal_page_first 3224
_journal_page_last 3239
_journal_paper_doi 10.1021/ic0517422
_journal_volume 45
_journal_year 2006
_chemical_formula_sum 'C1.25 H4.5 O3 P0.5 V0.5'
_chemical_formula_weight 108.50
_space_group_IT_number 71
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_Hall '-I 2 2'
_symmetry_space_group_name_H-M 'I m m m'
_cell_angle_alpha 90.00
_cell_angle_beta 90.00
_cell_angle_gamma 90.00
_cell_formula_units_Z 16
_cell_length_a 7.4330(4)
_cell_length_b 9.3673(5)
_cell_length_c 21.8357(11)
_cell_measurement_temperature 90(2)
_cell_volume 1520.36(14)
_diffrn_ambient_temperature 90(2)
_exptl_crystal_density_diffrn 1.896
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
;
_cod_original_formula_sum 'C1.25 H4.50 O3 P0.50 V0.50'
_cod_database_code 1101178
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
V1 V 0.20623(6) 0.5000 0.255827(18) 0.00709(11) Uani 1 2 d S . .
P1 P 0.0000 0.23216(6) 0.18855(3) 0.00584(13) Uani 1 2 d S . .
O1 O 0.0000 0.36095(19) 0.23435(8) 0.0083(3) Uani 1 2 d S . .
O2 O 0.3077(3) 0.5000 0.19139(9) 0.0162(4) Uani 1 2 d S . .
O3 O 0.32738(18) 0.35137(14) 0.30350(6) 0.0118(3) Uani 1 1 d . . .
O90 O 0.0000 0.5000 0.33395(12) 0.0101(5) Uani 1 4 d S . .
O91 O 0.0000 0.2371(2) 0.38060(12) 0.0265(5) Uani 1 2 d S . .
O92 O 0.4376(10) 0.3609(7) 0.0000 0.0521(19) Uani 0.50 2 d SP . .
C1 C 0.0000 0.3070(3) 0.11351(11) 0.0118(4) Uani 1 2 d S . .
H1A H -0.1072 0.3691 0.1097 0.014 Uiso 0.50 1 calc PR . .
H1B H 0.1072 0.3691 0.1097 0.014 Uiso 0.50 1 calc PR . .
C2 C 0.0000 0.2038(3) 0.05932(12) 0.0144(5) Uani 1 2 d S . .
H2A H 0.1080 0.1421 0.0610 0.017 Uiso 0.50 1 calc PR . .
H2B H -0.1080 0.1421 0.0610 0.017 Uiso 0.50 1 calc PR . .
C3 C 0.0000 0.2897(4) 0.0000 0.0222(9) Uani 1 4 d S . .
H3A H 0.1073 0.3523 0.0000 0.027 Uiso 0.50 2 calc SPR . .
H3B H -0.1073 0.3523 0.0000 0.027 Uiso 0.50 2 calc SPR . .
H90 H 0.0000 0.437(4) 0.3531(19) 0.030(12) Uiso 1 2 d S . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
V1 0.00636(18) 0.00626(18) 0.00863(18) 0.000 -0.00014(13) 0.000
P1 0.0068(3) 0.0042(2) 0.0064(2) -0.00001(18) 0.000 0.000
O1 0.0083(7) 0.0066(7) 0.0098(7) -0.0022(6) 0.000 0.000
O2 0.0109(9) 0.0260(10) 0.0116(8) 0.000 0.0016(7) 0.000
O3 0.0118(6) 0.0092(5) 0.0143(6) -0.0021(5) -0.0028(5) 0.0042(4)
O90 0.0137(12) 0.0081(11) 0.0083(11) 0.000 0.000 0.000
O91 0.0382(13) 0.0162(10) 0.0252(12) 0.0075(9) 0.000 0.000
O92 0.070(5) 0.052(4) 0.034(3) 0.000 0.000 0.009(3)
C1 0.0186(11) 0.0093(10) 0.0075(9) 0.0001(8) 0.000 0.000
C2 0.0244(13) 0.0094(10) 0.0094(10) -0.0001(8) 0.000 0.000
C3 0.046(3) 0.0118(16) 0.0090(15) 0.000 0.000 0.000
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
V1 O2 1.596(2) . ?
V1 O3 1.9578(13) . ?
V1 O3 1.9578(13) 11_565 ?
V1 O1 2.0655(12) . ?
V1 O1 2.0656(12) 2_565 ?
V1 O90 2.293(2) . ?
V1 V1 3.0658(8) 2_565 ?
P1 O3 1.5128(13) 8_455 ?
P1 O3 1.5128(13) 13 ?
P1 O1 1.5670(18) . ?
P1 C1 1.782(3) . ?
O1 V1 2.0656(12) 2_565 ?
O3 P1 1.5128(13) 13 ?
O90 V1 2.293(2) 2_565 ?
C1 C2 1.528(4) . ?
C2 C3 1.525(3) . ?
C3 C2 1.525(3) 10 ?
|
1101179.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/11/1101179.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101179
loop_
_publ_author_name
'Ouellette, Wayne'
'Yu, Ming Hui'
'O'Connor, Charles J.'
'Zubieta, Jon'
_publ_section_title
;
Structural Diversity of the Oxovanadium Organodiphosphonate System:
A Platform for the Design of Void Channels
;
_journal_issue 8
_journal_name_full 'Inorganic Chemistry'
_journal_page_first 3224
_journal_page_last 3239
_journal_paper_doi 10.1021/ic0517422
_journal_volume 45
_journal_year 2006
_chemical_formula_sum 'C3 H10 O6 P V'
_chemical_formula_weight 224.02
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_cell_angle_alpha 90.00
_cell_angle_beta 94.606(2)
_cell_angle_gamma 90.00
_cell_formula_units_Z 4
_cell_length_a 14.0943(12)
_cell_length_b 5.2746(4)
_cell_length_c 10.1660(8)
_cell_measurement_temperature 90(2)
_cell_volume 753.32(10)
_diffrn_ambient_temperature 90(2)
_exptl_crystal_density_diffrn 1.975
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
;
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_database_code 1101179
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
V1 V 0.80978(4) 1.10864(9) 0.34935(5) 0.00629(17) Uani 1 1 d . . .
P1 P 0.78928(6) 0.89833(14) 0.64335(8) 0.0056(2) Uani 1 1 d . . .
O1 O 0.83060(16) 0.8711(4) 0.5071(2) 0.0066(4) Uani 1 1 d . . .
O2 O 0.69779(18) 1.1387(5) 0.3533(3) 0.0147(5) Uani 1 1 d . . .
O4 O 0.82384(17) 1.3433(4) 0.1979(2) 0.0096(5) Uani 1 1 d . . .
O5 O 0.82557(16) 0.8194(4) 0.2303(2) 0.0098(5) Uani 1 1 d . . .
O90 O 0.9749(2) 1.0732(5) 0.3368(3) 0.0144(5) Uani 1 1 d . . .
O91 O 0.86291(19) 1.3819(4) 0.4743(3) 0.0112(5) Uani 1 1 d . . .
C1 C 0.6621(2) 0.8820(6) 0.6241(3) 0.0094(6) Uani 1 1 d . . .
H1A H 0.6371 0.8844 0.7123 0.011 Uiso 1 1 calc R . .
H1B H 0.6373 1.0338 0.5754 0.011 Uiso 1 1 calc R . .
C2 C 0.6254(3) 0.6442(7) 0.5501(4) 0.0200(8) Uani 1 1 d . . .
H2A H 0.6473 0.6486 0.4600 0.024 Uiso 1 1 calc R . .
H2B H 0.6545 0.4937 0.5954 0.024 Uiso 1 1 calc R . .
C3 C 0.5194(3) 0.6129(8) 0.5394(5) 0.0264(9) Uani 1 1 d . . .
H3A H 0.4905 0.7683 0.4991 0.032 Uiso 1 1 calc R . .
H3B H 0.4982 0.5996 0.6297 0.032 Uiso 1 1 calc R . .
H90A H 1.017(5) 1.123(12) 0.397(7) 0.06(2) Uiso 1 1 d . . .
H90B H 0.989(5) 0.969(15) 0.309(7) 0.06(2) Uiso 1 1 d . . .
H91A H 0.857(4) 1.352(10) 0.547(6) 0.031(15) Uiso 1 1 d . . .
H91B H 0.856(6) 1.530(16) 0.465(8) 0.08(2) Uiso 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
V1 0.0117(3) 0.0008(2) 0.0066(3) 0.00029(17) 0.00190(19) 0.00042(17)
P1 0.0093(4) 0.0012(3) 0.0064(4) 0.0000(2) 0.0016(3) 0.0002(3)
O1 0.0120(11) 0.0006(9) 0.0070(10) 0.0001(7) 0.0010(8) 0.0001(7)
O2 0.0151(12) 0.0135(12) 0.0159(12) 0.0051(9) 0.0033(9) 0.0034(9)
O4 0.0160(12) 0.0030(10) 0.0102(11) 0.0025(8) 0.0027(9) 0.0022(8)
O5 0.0129(11) 0.0064(10) 0.0102(11) -0.0045(8) 0.0013(8) 0.0004(8)
O90 0.0157(13) 0.0124(12) 0.0152(12) -0.0053(10) 0.0016(10) 0.0014(10)
O91 0.0250(13) 0.0002(10) 0.0086(11) -0.0006(8) 0.0024(9) -0.0004(9)
C1 0.0087(14) 0.0090(14) 0.0105(14) -0.0002(11) 0.0006(11) 0.0007(11)
C2 0.0107(16) 0.0141(16) 0.035(2) -0.0113(15) 0.0013(15) -0.0022(13)
C3 0.0102(17) 0.026(2) 0.043(3) -0.0149(18) 0.0019(16) -0.0036(14)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
V1 O2 1.590(3) . ?
V1 O5 1.971(2) . ?
V1 O4 1.998(2) . ?
V1 O91 2.025(2) . ?
V1 O1 2.038(2) . ?
V1 O90 2.348(3) . ?
P1 O5 1.513(2) 4_576 ?
P1 O4 1.536(2) 4_586 ?
P1 O1 1.552(2) . ?
P1 C1 1.790(3) . ?
O4 P1 1.536(2) 4_585 ?
O5 P1 1.513(2) 4_575 ?
O90 H90A 0.86(7) . ?
O90 H90B 0.66(8) . ?
O91 H91A 0.77(6) . ?
O91 H91B 0.79(8) . ?
C1 C2 1.530(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.499(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C3 1.513(7) 3_666 ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
|
1101180.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/11/1101180.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101180
loop_
_publ_author_name
'Ouellette, Wayne'
'Yu, Ming Hui'
'O'Connor, Charles J.'
'Zubieta, Jon'
_publ_section_title
;
Structural Diversity of the Oxovanadium Organodiphosphonate System:
A Platform for the Design of Void Channels
;
_journal_issue 8
_journal_name_full 'Inorganic Chemistry'
_journal_page_first 3224
_journal_page_last 3239
_journal_paper_doi 10.1021/ic0517422
_journal_volume 45
_journal_year 2006
_chemical_formula_sum 'C4.5 H10 O3.5 P V0.5'
_chemical_formula_weight 176.57
_space_group_IT_number 87
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall '-I 4'
_symmetry_space_group_name_H-M 'I 4/m'
_cell_angle_alpha 90.00
_cell_angle_beta 90.00
_cell_angle_gamma 90.00
_cell_formula_units_Z 16
_cell_length_a 8.9297(3)
_cell_length_b 8.9297(3)
_cell_length_c 34.847(2)
_cell_measurement_temperature 90(2)
_cell_volume 2778.6(2)
_diffrn_ambient_temperature 90(2)
_exptl_crystal_density_diffrn 1.688
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
;
_cod_original_formula_sum 'C4.50 H10 O3.50 P V0.50'
_cod_database_code 1101180
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
V1A V 0.5000 0.5000 0.32005(2) 0.0050(2) Uani 0.893(3) 4 d SP . 1
V1B V 0.5000 0.5000 0.2928(2) 0.020(2) Uani 0.107(3) 4 d SP . 2
V2A V 0.5000 0.5000 0.20912(2) 0.0042(2) Uani 0.805(3) 4 d SP . 1
V2B V 0.5000 0.5000 0.18190(12) 0.0142(12) Uani 0.195(3) 4 d SP . 2
P1 P 0.71239(7) 0.21156(7) 0.310348(12) 0.00707(12) Uani 1 1 d . . .
O1 O 0.87683(18) 0.17397(16) 0.30592(4) 0.0095(4) Uani 1 1 d . . .
O2 O 0.62540(18) 0.13161(17) 0.27647(4) 0.0106(3) Uani 1 1 d . . .
H2 H 0.5384 0.1668 0.2749 0.016 Uiso 1 1 calc R . .
O3 O 0.68533(18) 0.37973(18) 0.30925(4) 0.0088(3) Uani 1 1 d . . .
O4 O 0.5000 0.5000 0.36583(9) 0.0079(6) Uani 0.84 4 d SP . .
O5 O 0.5000 0.5000 0.25372(9) 0.0149(6) Uani 1 4 d S . .
O6 O 0.5000 0.5000 0.1371(5) 0.015(4) Uani 0.16 4 d SP . .
C1 C 0.6460(2) 0.1383(2) 0.35499(5) 0.0104(3) Uani 1 1 d . . .
H1A H 0.5388 0.1643 0.3579 0.012 Uiso 1 1 calc R . .
H1B H 0.6539 0.0278 0.3545 0.012 Uiso 1 1 calc R . .
C2 C 0.7328(3) 0.1981(3) 0.38988(6) 0.0162(5) Uani 1 1 d . . .
H2A H 0.8372 0.1611 0.3889 0.019 Uiso 1 1 calc R . .
H2B H 0.7355 0.3089 0.3889 0.019 Uiso 1 1 calc R . .
C3 C 0.6600(3) 0.1480(3) 0.42719(5) 0.0149(4) Uani 1 1 d . . .
H3A H 0.6526 0.0373 0.4272 0.018 Uiso 1 1 calc R . .
H3B H 0.5568 0.1885 0.4282 0.018 Uiso 1 1 calc R . .
C4 C 0.7437(3) 0.1971(3) 0.46313(6) 0.0189(5) Uani 1 1 d . . .
H4A H 0.7553 0.3074 0.4627 0.023 Uiso 1 1 calc R . .
H4B H 0.8451 0.1523 0.4629 0.023 Uiso 1 1 calc R . .
C5 C 0.6637(4) 0.1515(4) 0.5000 0.0172(6) Uani 1 2 d S . .
H5A H 0.5625 0.1967 0.5000 0.021 Uiso 1 2 calc SR . .
H5B H 0.6512 0.0413 0.5000 0.021 Uiso 1 2 calc SR . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
V1A 0.0050(2) 0.0050(2) 0.0048(5) 0.000 0.000 0.000
V1B 0.020(3) 0.020(3) 0.019(5) 0.000 0.000 0.000
V2A 0.0046(2) 0.0046(2) 0.0036(5) 0.000 0.000 0.000
V2B 0.0130(12) 0.0130(12) 0.017(3) 0.000 0.000 0.000
P1 0.0068(3) 0.0067(3) 0.0078(2) -0.00030(18) -0.00027(18) 0.00004(14)
O1 0.0079(8) 0.0083(8) 0.0124(7) -0.0005(5) -0.0008(5) -0.0004(6)
O2 0.0096(7) 0.0105(7) 0.0115(6) -0.0026(6) -0.0030(6) 0.0008(5)
O3 0.0085(7) 0.0070(7) 0.0109(7) 0.0010(5) 0.0015(5) 0.0015(6)
O4 0.0089(9) 0.0089(9) 0.0059(15) 0.000 0.000 0.000
O5 0.0137(8) 0.0137(8) 0.0173(15) 0.000 0.000 0.000
O6 0.015(5) 0.015(5) 0.015(9) 0.000 0.000 0.000
C1 0.0093(9) 0.0126(10) 0.0092(7) 0.0003(8) 0.0009(7) -0.0017(7)
C2 0.0187(11) 0.0200(11) 0.0098(8) 0.0010(7) -0.0006(8) -0.0082(9)
C3 0.0171(11) 0.0194(12) 0.0080(7) 0.0007(8) 0.0011(8) -0.0023(8)
C4 0.0235(12) 0.0226(11) 0.0106(8) 0.0003(8) 0.0004(8) -0.0077(10)
C5 0.0204(17) 0.0229(17) 0.0083(11) 0.000 0.000 -0.0020(12)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
V1A O4 1.595(3) . ?
V1A O3 2.0084(16) 4_565 ?
V1A O3 2.0084(16) 2_665 ?
V1A O3 2.0084(16) 3_655 ?
V1A O3 2.0084(16) . ?
V1B O5 1.563(9) . ?
V1B O3 2.054(3) 4_565 ?
V1B O3 2.054(3) . ?
V1B O3 2.054(3) 2_665 ?
V1B O3 2.054(3) 3_655 ?
V2A O5 1.554(3) . ?
V2A O1 1.9743(15) 13_655 ?
V2A O1 1.9743(15) 16_545 ?
V2A O1 1.9743(15) 15_565 ?
V2A O1 1.9743(15) 14_455 ?
V2B O6 1.560(2) . ?
V2B O1 1.9501(18) 13_655 ?
V2B O1 1.9501(18) 16_545 ?
V2B O1 1.9501(18) 15_565 ?
V2B O1 1.9501(18) 14_455 ?
P1 O1 1.5141(17) . ?
P1 O3 1.5215(17) . ?
P1 O2 1.5834(13) . ?
P1 C1 1.7886(18) . ?
O1 V2B 1.9501(18) 13_655 ?
O1 V2A 1.9743(15) 13_655 ?
O2 H2 0.8400 . ?
C1 C2 1.538(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.521(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.523(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.525(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C4 1.525(3) 10_556 ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
|
1101181.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/11/1101181.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101181
loop_
_publ_author_name
'Ouellette, Wayne'
'Yu, Ming Hui'
'O'Connor, Charles J.'
'Zubieta, Jon'
_publ_section_title
;
Structural Diversity of the Oxovanadium Organodiphosphonate System:
A Platform for the Design of Void Channels
;
_journal_issue 8
_journal_name_full 'Inorganic Chemistry'
_journal_page_first 3224
_journal_page_last 3239
_journal_paper_doi 10.1021/ic0517422
_journal_volume 45
_journal_year 2006
_chemical_formula_sum 'C4 H17.5 N O11.75 P2 V2'
_chemical_formula_weight 431.51
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_cell_angle_alpha 90.00
_cell_angle_beta 98.8370(10)
_cell_angle_gamma 90.00
_cell_formula_units_Z 8
_cell_length_a 14.5794(11)
_cell_length_b 10.2424(8)
_cell_length_c 18.7815(14)
_cell_measurement_temperature 90(2)
_cell_volume 2771.3(4)
_diffrn_ambient_temperature 90(2)
_exptl_crystal_density_diffrn 2.068
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
;
_cod_original_sg_symbol_H-M 'C 2/c'
_cod_original_formula_sum 'C4 H17.50 N O11.75 P2 V2'
_cod_database_code 1101181
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
V1 V 0.15469(3) 0.62181(4) 0.08849(2) 0.01450(13) Uani 1 1 d . . .
V2 V 0.22975(4) 0.56336(5) 0.28294(2) 0.02063(14) Uani 1 1 d . . .
P1 P 0.16015(5) 0.33944(6) 0.17148(3) 0.01293(15) Uani 1 1 d . . .
P2 P 0.21799(5) 0.38091(6) 0.42608(3) 0.01342(15) Uani 1 1 d . . .
O1 O 0.19108(13) 0.80720(18) 0.07557(10) 0.0165(4) Uani 1 1 d . . .
O2 O 0.20845(16) 0.57710(19) 0.00276(10) 0.0202(4) Uani 1 1 d . . .
O3 O 0.04484(16) 0.6341(2) 0.06918(14) 0.0306(5) Uani 1 1 d . . .
O4 O 0.1936(2) 0.6558(2) 0.19040(12) 0.0317(6) Uani 1 1 d . . .
O5 O 0.17126(14) 0.43479(18) 0.11024(10) 0.0169(4) Uani 1 1 d . . .
O6 O 0.15681(15) 0.41020(19) 0.24249(10) 0.0193(4) Uani 1 1 d . . .
O7 O 0.33253(17) 0.5100(2) 0.27584(13) 0.0331(5) Uani 1 1 d . . .
O8 O 0.26146(14) 0.73995(18) 0.32440(10) 0.0184(4) Uani 1 1 d . . .
O9 O 0.21471(14) 0.50492(17) 0.38075(10) 0.0177(4) Uani 1 1 d . . .
O90 O 0.0803(2) 0.6500(3) 0.30017(17) 0.0482(7) Uani 1 1 d . . .
O91 O 0.0083(2) 0.9200(3) 0.05864(19) 0.0518(8) Uani 1 1 d . . .
O92 O 0.0479(6) 0.9134(6) 0.3081(4) 0.108(3) Uani 0.75 1 d P . .
N1A N 0.1337(3) 0.6924(3) 0.46749(19) 0.0244(9) Uani 0.732(8) 1 d P A 1
H1A1 H 0.0793 0.7358 0.4546 0.037 Uiso 0.732(8) 1 calc PR A 1
H1A2 H 0.1273 0.6339 0.5029 0.037 Uiso 0.732(8) 1 calc PR A 1
H1A3 H 0.1490 0.6493 0.4286 0.037 Uiso 0.732(8) 1 calc PR A 1
N1B N 0.1616(7) 0.8431(9) 0.4308(5) 0.022(2) Uani 0.268(8) 1 d P A 2
H1B1 H 0.1581 0.7870 0.3930 0.033 Uiso 0.268(8) 1 calc PR A 2
H1B2 H 0.1955 0.9144 0.4221 0.033 Uiso 0.268(8) 1 calc PR A 2
H1B3 H 0.1034 0.8686 0.4366 0.033 Uiso 0.268(8) 1 calc PR A 2
C1 C 0.05125(18) 0.2560(2) 0.14771(14) 0.0154(5) Uani 1 1 d . . .
H1A H 0.0563 0.1947 0.1077 0.019 Uiso 1 1 calc R . .
H1B H 0.0386 0.2039 0.1895 0.019 Uiso 1 1 calc R . .
C2 C 0.12257(19) 0.2756(2) 0.39197(14) 0.0162(5) Uani 1 1 d . . .
H2A H 0.1360 0.2323 0.3476 0.019 Uiso 1 1 calc R . .
H2B H 0.1168 0.2067 0.4280 0.019 Uiso 1 1 calc R . .
C3 C 0.03043(19) 0.3485(3) 0.37515(14) 0.0172(5) Uani 1 1 d . . .
H3A H 0.0342 0.4121 0.3360 0.021 Uiso 1 1 calc R . .
H3B H 0.0194 0.3978 0.4184 0.021 Uiso 1 1 calc R . .
C4 C 0.2038(2) 0.7815(4) 0.49273(18) 0.0335(8) Uani 1 1 d . . .
H4A H 0.1897 0.8224 0.5376 0.040 Uiso 1 1 calc R A 1
H4B H 0.2051 0.8514 0.4565 0.040 Uiso 1 1 calc R A 1
H4 H 0.205(3) 0.706(5) 0.196(3) 0.036(15) Uiso 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
V1 0.0241(2) 0.0089(2) 0.0098(2) 0.00157(14) 0.00016(16) -0.00243(16)
V2 0.0388(3) 0.0122(2) 0.0094(2) 0.00016(15) -0.00087(18) -0.00773(19)
P1 0.0213(3) 0.0085(3) 0.0086(3) 0.0013(2) 0.0012(2) -0.0003(2)
P2 0.0243(3) 0.0071(3) 0.0084(3) -0.0009(2) 0.0009(2) 0.0021(2)
O1 0.0241(10) 0.0093(8) 0.0149(9) 0.0016(7) -0.0005(7) -0.0012(7)
O2 0.0384(12) 0.0115(9) 0.0112(9) 0.0015(7) 0.0050(8) -0.0013(8)
O3 0.0287(12) 0.0191(10) 0.0427(14) 0.0072(10) 0.0011(10) -0.0033(9)
O4 0.0710(19) 0.0112(10) 0.0105(9) 0.0017(8) -0.0018(10) -0.0096(11)
O5 0.0290(10) 0.0102(8) 0.0117(8) 0.0027(6) 0.0040(7) -0.0001(7)
O6 0.0348(11) 0.0124(8) 0.0108(8) -0.0010(7) 0.0038(8) -0.0062(8)
O7 0.0372(13) 0.0295(12) 0.0326(13) -0.0141(10) 0.0058(10) -0.0045(10)
O8 0.0249(10) 0.0141(9) 0.0159(9) -0.0044(7) 0.0024(7) -0.0032(7)
O9 0.0325(11) 0.0087(8) 0.0115(8) 0.0005(6) 0.0027(7) 0.0019(7)
O90 0.0595(18) 0.0314(14) 0.0508(17) 0.0054(12) -0.0004(14) -0.0036(13)
O91 0.0324(14) 0.0529(18) 0.071(2) 0.0033(16) 0.0109(14) 0.0128(13)
O92 0.170(7) 0.047(3) 0.136(6) 0.002(3) 0.117(5) -0.003(3)
N1A 0.0318(19) 0.0190(17) 0.0232(17) -0.0006(13) 0.0064(14) 0.0045(14)
N1B 0.033(5) 0.018(4) 0.015(4) 0.008(3) 0.006(4) 0.006(4)
C1 0.0213(12) 0.0108(11) 0.0138(11) -0.0013(9) 0.0015(9) -0.0001(9)
C2 0.0245(13) 0.0099(11) 0.0137(11) -0.0015(9) 0.0018(10) 0.0004(9)
C3 0.0238(13) 0.0108(11) 0.0159(12) -0.0012(9) -0.0006(10) 0.0002(10)
C4 0.043(2) 0.0339(18) 0.0238(15) -0.0004(13) 0.0067(14) 0.0178(16)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
V1 O3 1.592(2) . ?
V1 O4 1.942(2) . ?
V1 O2 1.951(2) . ?
V1 O5 1.9657(18) . ?
V1 O1 1.9964(19) . ?
V2 O7 1.620(3) . ?
V2 O9 1.9760(19) . ?
V2 O4 1.978(2) . ?
V2 O6 1.980(2) . ?
V2 O8 1.9952(19) . ?
V2 O90 2.421(3) . ?
P1 O8 1.524(2) 4_545 ?
P1 O6 1.5251(19) . ?
P1 O5 1.5363(19) . ?
P1 C1 1.798(3) . ?
P2 O9 1.5258(19) . ?
P2 O2 1.5296(19) 6_566 ?
P2 O1 1.530(2) 4_545 ?
P2 C2 1.799(3) . ?
O1 P2 1.530(2) 4 ?
O2 P2 1.5296(19) 6_565 ?
O8 P1 1.524(2) 4 ?
N1A C4 1.397(5) . ?
N1B C4 1.382(9) . ?
C1 C3 1.530(4) 2 ?
C2 C3 1.527(4) . ?
C3 C1 1.530(4) 2 ?
C4 C4 1.481(6) 7_566 ?
|
1101182.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/11/1101182.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101182
loop_
_publ_author_name
'Ouellette, Wayne'
'Yu, Ming Hui'
'O'Connor, Charles J.'
'Zubieta, Jon'
_publ_section_title
;
Structural Diversity of the Oxovanadium Organodiphosphonate System:
A Platform for the Design of Void Channels
;
_journal_issue 8
_journal_name_full 'Inorganic Chemistry'
_journal_page_first 3224
_journal_page_last 3239
_journal_paper_doi 10.1021/ic0517422
_journal_volume 45
_journal_year 2006
_chemical_formula_sum 'C4.5 H16 N O10.5 P2 V2'
_chemical_formula_weight 416.00
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_cell_angle_alpha 90.00
_cell_angle_beta 104.4230(10)
_cell_angle_gamma 90.00
_cell_formula_units_Z 8
_cell_length_a 15.5527(7)
_cell_length_b 10.0841(5)
_cell_length_c 18.7813(8)
_cell_measurement_temperature 90(2)
_cell_volume 2852.7(2)
_diffrn_ambient_temperature 90(2)
_exptl_crystal_density_diffrn 1.937
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
;
_cod_original_sg_symbol_H-M 'C 2/c'
_cod_original_formula_sum 'C4.50 H16 N O10.50 P2 V2'
_cod_database_code 1101182
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
V1 V 0.24928(2) -0.03062(3) 0.284885(17) 0.00895(8) Uani 1 1 d . . .
V2 V 0.16899(2) 0.10983(3) 0.585705(17) 0.00939(8) Uani 1 1 d . . .
P1 P 0.20151(3) 0.12821(5) 0.41982(3) 0.00907(10) Uani 1 1 d . . .
P2 P 0.16855(3) -0.18035(5) 0.65966(2) 0.00931(10) Uani 1 1 d . . .
O1 O 0.06449(10) 0.13500(15) 0.56742(9) 0.0178(3) Uani 1 1 d . . .
O2 O 0.18326(10) -0.08138(14) 0.60226(8) 0.0145(3) Uani 1 1 d . . .
O3 O 0.21634(9) 0.28922(14) 0.57836(7) 0.0127(3) Uani 1 1 d . . .
O4 O 0.20246(9) 0.06650(14) 0.49461(7) 0.0127(3) Uani 1 1 d . . .
O5 O 0.19472(9) 0.01211(13) 0.36587(7) 0.0119(3) Uani 1 1 d . . .
O6 O 0.17511(10) 0.11553(14) 0.23450(8) 0.0140(3) Uani 1 1 d . . .
O7 O 0.26455(9) -0.20658(14) 0.33479(8) 0.0137(3) Uani 1 1 d . . .
O8 O 0.34693(10) 0.02714(16) 0.29659(9) 0.0193(3) Uani 1 1 d . . .
O9 O 0.21641(12) -0.13252(16) 0.19255(8) 0.0195(3) Uani 1 1 d . . .
O90 O 0.3279(3) 0.8666(4) 0.50608(19) 0.1124(17) Uani 1 1 d . . .
O91 O 0.0402(6) 0.4526(8) 0.5262(5) 0.107(3) Uani 0.50 1 d P . .
N1 N 0.08492(14) 0.7910(2) 0.38176(13) 0.0294(5) Uani 1 1 d . . .
H1A H 0.1216 0.8541 0.3710 0.044 Uiso 1 1 calc R . .
H1B H 0.1164 0.7367 0.4176 0.044 Uiso 1 1 calc R . .
H1C H 0.0405 0.8306 0.3977 0.044 Uiso 1 1 calc R . .
C1 C 0.10549(13) 0.23119(19) 0.39149(11) 0.0137(4) Uani 1 1 d . . .
H1D H 0.1065 0.2987 0.4300 0.016 Uiso 1 1 calc R . .
H1E H 0.1084 0.2784 0.3460 0.016 Uiso 1 1 calc R . .
C2 C 0.01730(13) 0.1551(2) 0.37729(11) 0.0147(4) Uani 1 1 d . . .
H2A H 0.0096 0.1010 0.3321 0.018 Uiso 1 1 calc R . .
H2B H 0.0182 0.0945 0.4189 0.018 Uiso 1 1 calc R . .
C3 C 0.06012(13) -0.2520(2) 0.63152(12) 0.0160(4) Uani 1 1 d . . .
H3A H 0.0549 -0.2979 0.5840 0.019 Uiso 1 1 calc R . .
H3B H 0.0545 -0.3201 0.6681 0.019 Uiso 1 1 calc R . .
C4 C 0.04591(18) 0.7111(2) 0.31433(17) 0.0321(6) Uani 1 1 d . . .
H4A H 0.0025 0.6473 0.3252 0.039 Uiso 1 1 calc R . .
H4B H 0.0936 0.6598 0.3006 0.039 Uiso 1 1 calc R . .
C5 C 0.0000 0.7981(4) 0.2500 0.0319(8) Uani 1 2 d S . .
H5A H 0.0442 0.8556 0.2353 0.038 Uiso 0.50 1 calc PR . .
H5B H -0.0442 0.8556 0.2647 0.038 Uiso 0.50 1 calc PR . .
H2 H 0.227(2) -0.199(3) 0.2003(17) 0.027(8) Uiso 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
V1 0.01076(15) 0.00869(15) 0.00807(14) 0.00096(10) 0.00361(11) 0.00036(10)
V2 0.01199(15) 0.00901(15) 0.00818(15) 0.00097(10) 0.00437(11) -0.00056(11)
P1 0.0125(2) 0.0080(2) 0.0073(2) 0.00043(15) 0.00358(16) -0.00059(16)
P2 0.0122(2) 0.0082(2) 0.0075(2) 0.00015(16) 0.00235(16) -0.00037(16)
O1 0.0147(7) 0.0163(7) 0.0247(8) 0.0019(6) 0.0092(6) 0.0000(5)
O2 0.0243(7) 0.0106(6) 0.0095(6) 0.0021(5) 0.0057(5) 0.0012(5)
O3 0.0145(6) 0.0106(6) 0.0134(6) 0.0009(5) 0.0040(5) -0.0029(5)
O4 0.0191(7) 0.0125(6) 0.0078(6) 0.0016(5) 0.0055(5) 0.0003(5)
O5 0.0178(7) 0.0099(6) 0.0097(6) -0.0011(5) 0.0064(5) -0.0023(5)
O6 0.0199(7) 0.0139(6) 0.0097(6) 0.0024(5) 0.0064(5) 0.0056(5)
O7 0.0145(6) 0.0110(6) 0.0171(7) 0.0040(5) 0.0068(5) 0.0019(5)
O8 0.0151(7) 0.0210(8) 0.0224(8) 0.0054(6) 0.0058(6) -0.0024(6)
O9 0.0387(9) 0.0101(7) 0.0091(6) 0.0002(5) 0.0046(6) 0.0061(6)
O90 0.178(4) 0.109(3) 0.075(2) 0.049(2) 0.078(2) 0.112(3)
O91 0.116(7) 0.071(5) 0.107(6) -0.028(4) -0.021(5) 0.026(4)
N1 0.0281(10) 0.0216(10) 0.0460(13) 0.0072(9) 0.0233(10) 0.0025(8)
C1 0.0136(8) 0.0113(8) 0.0160(9) 0.0010(7) 0.0031(7) 0.0006(7)
C2 0.0141(8) 0.0120(8) 0.0170(9) 0.0002(7) 0.0018(7) -0.0005(7)
C3 0.0144(9) 0.0121(9) 0.0195(9) -0.0025(7) 0.0009(7) 0.0004(7)
C4 0.0288(12) 0.0183(11) 0.0557(17) 0.0006(11) 0.0223(12) 0.0008(9)
C5 0.0289(17) 0.0223(16) 0.051(2) 0.000 0.0218(17) 0.000
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
V1 O8 1.5900(15) . ?
V1 O6 1.9632(14) . ?
V1 O5 1.9653(14) . ?
V1 O9 1.9705(15) . ?
V1 O7 1.9931(14) . ?
V2 O1 1.5956(15) . ?
V2 O2 1.9569(15) . ?
V2 O4 1.9576(14) . ?
V2 O3 1.9709(14) . ?
V2 O9 1.9713(15) 6_556 ?
P1 O3 1.5182(14) 7_556 ?
P1 O4 1.5331(14) . ?
P1 O5 1.5347(14) . ?
P1 C1 1.788(2) . ?
P2 O2 1.5276(14) . ?
P2 O7 1.5296(14) 7_546 ?
P2 O6 1.5304(14) 6_556 ?
P2 C3 1.789(2) . ?
O3 P1 1.5182(14) 7_556 ?
O6 P2 1.5304(14) 6 ?
O7 P2 1.5296(14) 7_546 ?
O9 V2 1.9712(15) 6 ?
O9 H2 0.69(3) . ?
O91 O91 1.683(15) 5_566 ?
N1 C4 1.496(4) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 H1C 0.9100 . ?
C1 C2 1.536(3) . ?
C1 H1D 0.9900 . ?
C1 H1E 0.9900 . ?
C2 C3 1.528(3) 5_556 ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C2 1.528(3) 5_556 ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.519(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C4 1.519(4) 2 ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
|
1101183.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/11/1101183.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101183
loop_
_publ_author_name
'Ouellette, Wayne'
'Yu, Ming Hui'
'O'Connor, Charles J.'
'Zubieta, Jon'
_publ_section_title
;
Structural Diversity of the Oxovanadium Organodiphosphonate System:
A Platform for the Design of Void Channels
;
_journal_issue 8
_journal_name_full 'Inorganic Chemistry'
_journal_page_first 3224
_journal_page_last 3239
_journal_paper_doi 10.1021/ic0517422
_journal_volume 45
_journal_year 2006
_chemical_formula_sum 'C5 H16.5 N O10.25 P2 V2'
_chemical_formula_weight 418.51
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_cell_angle_alpha 90.00
_cell_angle_beta 103.5300(10)
_cell_angle_gamma 90.00
_cell_formula_units_Z 8
_cell_length_a 15.2003(11)
_cell_length_b 10.2122(7)
_cell_length_c 18.5903(13)
_cell_measurement_temperature 90(2)
_cell_volume 2805.7(3)
_diffrn_ambient_temperature 90(2)
_exptl_crystal_density_diffrn 1.982
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
;
_cod_original_sg_symbol_H-M 'C 2/c'
_cod_original_formula_sum 'C5 H16.50 N O10.25 P2 V2'
_cod_database_code 1101183
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
V1 V 0.16025(4) 0.38417(6) 0.08394(3) 0.01194(16) Uani 1 1 d . . .
V2 V 0.25210(4) -0.04648(6) 0.21606(3) 0.01174(16) Uani 1 1 d . . .
P1 P 0.28636(6) 0.12163(9) 0.07779(5) 0.0111(2) Uani 1 1 d . . .
P2 P 0.33657(6) 0.16866(9) 0.33572(5) 0.0108(2) Uani 1 1 d . . .
O1 O 0.21142(19) 0.4257(3) -0.00013(14) 0.0158(5) Uani 1 1 d . . .
O2 O 0.17471(19) 0.5730(3) 0.10387(14) 0.0159(5) Uani 1 1 d . . .
O3 O 0.0539(2) 0.3647(3) 0.05904(18) 0.0242(6) Uani 1 1 d . . .
O4 O 0.2025(3) 0.3566(3) 0.19155(17) 0.0259(7) Uani 1 1 d . . .
O5 O 0.20186(18) 0.2008(3) 0.07841(15) 0.0163(5) Uani 1 1 d . . .
O6 O 0.29019(19) -0.0014(3) 0.12580(14) 0.0154(5) Uani 1 1 d . . .
O7 O 0.23296(18) -0.2219(3) 0.16968(15) 0.0164(5) Uani 1 1 d . . .
O8 O 0.1526(2) 0.0052(3) 0.2138(2) 0.0291(7) Uani 1 1 d . . .
O9 O 0.32841(18) 0.1006(3) 0.26113(14) 0.0149(5) Uani 1 1 d . . .
O90 O 0.0431(9) 0.0279(15) 0.0189(9) 0.038(4) Uani 0.25 1 d P . .
O91 O 0.8270(10) 0.2940(6) 0.0371(5) 0.188(6) Uani 1 1 d . . .
C1 C 0.3840(2) 0.2210(4) 0.1123(2) 0.0139(7) Uani 1 1 d . . .
H1D H 0.3860 0.2909 0.0758 0.017 Uiso 1 1 calc R . .
H1E H 0.3776 0.2637 0.1586 0.017 Uiso 1 1 calc R . .
C2 C 0.4468(3) 0.2411(4) 0.3599(2) 0.0162(7) Uani 1 1 d . . .
H2A H 0.4524 0.3028 0.3201 0.019 Uiso 1 1 calc R . .
H2B H 0.4517 0.2929 0.4056 0.019 Uiso 1 1 calc R . .
C3 C 0.5263(3) 0.1465(4) 0.3722(2) 0.0160(7) Uani 1 1 d . . .
H3A H 0.5213 0.0911 0.3277 0.019 Uiso 1 1 calc R . .
H3B H 0.5248 0.0885 0.4145 0.019 Uiso 1 1 calc R . .
N1 N 0.8937(18) 0.125(3) 0.0823(10) 0.352(14) Uani 1 1 d DU . .
H1A H 0.8360 0.1210 0.0882 0.527 Uiso 1 1 calc R . .
H1B H 0.9050 0.0535 0.0566 0.527 Uiso 1 1 calc R . .
H1C H 0.9009 0.1989 0.0570 0.527 Uiso 1 1 calc R . .
C4 C 0.9602(9) 0.1272(15) 0.1587(10) 0.198(10) Uani 1 1 d D . .
H4A1 H 0.9519 0.0431 0.1828 0.237 Uiso 1 1 calc R . .
H4A2 H 1.0216 0.1246 0.1493 0.237 Uiso 1 1 calc R . .
C5 C 0.9624(5) 0.2341(7) 0.2173(4) 0.0616(19) Uani 1 1 d D . .
H5A H 0.9620 0.3201 0.1926 0.074 Uiso 1 1 calc R . .
H5B H 0.9055 0.2278 0.2343 0.074 Uiso 1 1 calc R . .
H4 H 0.214(4) 0.294(6) 0.196(3) 0.019(14) Uiso 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
V1 0.0141(3) 0.0136(3) 0.0092(3) -0.0014(2) 0.0050(2) 0.0016(2)
V2 0.0131(3) 0.0134(3) 0.0098(3) -0.0028(2) 0.0048(2) -0.0022(2)
P1 0.0148(4) 0.0115(4) 0.0071(4) -0.0007(3) 0.0030(3) 0.0012(3)
P2 0.0133(4) 0.0115(4) 0.0074(4) 0.0006(3) 0.0022(3) -0.0005(3)
O1 0.0216(13) 0.0180(13) 0.0090(11) -0.0013(10) 0.0059(10) -0.0015(11)
O2 0.0266(14) 0.0132(12) 0.0090(11) -0.0014(10) 0.0067(10) -0.0005(11)
O3 0.0184(14) 0.0246(15) 0.0314(17) -0.0075(13) 0.0098(12) 0.0002(12)
O4 0.053(2) 0.0152(15) 0.0103(13) -0.0001(12) 0.0082(13) 0.0078(15)
O5 0.0168(13) 0.0172(13) 0.0156(13) 0.0000(10) 0.0054(10) 0.0034(10)
O6 0.0246(14) 0.0122(12) 0.0108(11) 0.0002(10) 0.0072(10) 0.0021(11)
O7 0.0180(13) 0.0147(13) 0.0180(13) -0.0047(10) 0.0075(10) -0.0031(10)
O8 0.0188(14) 0.0285(16) 0.0424(19) -0.0182(15) 0.0121(13) -0.0029(13)
O9 0.0201(13) 0.0169(13) 0.0083(11) -0.0020(10) 0.0045(10) -0.0067(10)
O90 0.023(7) 0.033(8) 0.055(10) 0.014(7) -0.001(6) 0.000(6)
O91 0.461(18) 0.034(3) 0.140(7) -0.007(4) 0.214(10) -0.012(6)
C1 0.0152(16) 0.0114(16) 0.0145(17) -0.0030(13) 0.0024(13) 0.0007(13)
C2 0.0168(17) 0.0120(16) 0.0179(17) -0.0019(14) 0.0002(14) -0.0015(14)
C3 0.0183(18) 0.0130(16) 0.0147(17) -0.0004(14) -0.0003(14) -0.0017(14)
N1 0.352(14) 0.352(14) 0.352(14) 0.0004(10) 0.083(3) 0.0000(10)
C4 0.084(9) 0.149(13) 0.32(2) -0.158(15) -0.041(12) 0.006(8)
C5 0.077(5) 0.042(3) 0.077(5) -0.001(3) 0.038(4) -0.004(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
V1 O3 1.586(3) . ?
V1 O1 1.948(3) . ?
V1 O2 1.966(3) . ?
V1 O4 1.973(3) . ?
V1 O5 1.987(3) . ?
V2 O8 1.593(3) . ?
V2 O6 1.954(3) . ?
V2 O9 1.962(3) . ?
V2 O4 1.963(3) 4_545 ?
V2 O7 1.980(3) . ?
P1 O5 1.520(3) . ?
P1 O1 1.530(3) 7 ?
P1 O6 1.534(3) . ?
P1 C1 1.788(4) . ?
P2 O7 1.525(3) 4 ?
P2 O2 1.528(3) 4_545 ?
P2 O9 1.530(3) . ?
P2 C2 1.790(4) . ?
O1 P1 1.530(3) 7 ?
O2 P2 1.528(3) 4 ?
O4 V2 1.963(3) 4 ?
O4 H4 0.66(6) . ?
O7 P2 1.525(3) 4_545 ?
O90 O90 1.45(3) 5 ?
C1 C3 1.528(5) 2_655 ?
C1 H1D 0.9900 . ?
C1 H1E 0.9900 . ?
C2 C3 1.521(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C1 1.528(5) 2_655 ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
N1 C4 1.537(10) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 H1C 0.9100 . ?
C4 C5 1.536(8) . ?
C4 H4A1 0.9900 . ?
C4 H4A2 0.9900 . ?
C5 C5 1.462(16) 2_755 ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
|
1101184.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/11/1101184.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101184
loop_
_publ_author_name
'Ouellette, Wayne'
'Yu, Ming Hui'
'O'Connor, Charles J.'
'Zubieta, Jon'
_publ_section_title
;
Structural Diversity of the Oxovanadium Organodiphosphonate System:
A Platform for the Design of Void Channels
;
_journal_issue 8
_journal_name_full 'Inorganic Chemistry'
_journal_page_first 3224
_journal_page_last 3239
_journal_paper_doi 10.1021/ic0517422
_journal_volume 45
_journal_year 2006
_chemical_formula_sum 'C5.5 H16 N O9.5 P2 V2'
_chemical_formula_weight 412.01
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_cell_angle_alpha 90.00
_cell_angle_beta 103.328(2)
_cell_angle_gamma 90.00
_cell_formula_units_Z 8
_cell_length_a 15.712(1)
_cell_length_b 10.030(1)
_cell_length_c 18.656(2)
_cell_measurement_temperature 90(2)
_cell_volume 2861.0(5)
_diffrn_ambient_temperature 90(2)
_exptl_crystal_density_diffrn 1.913
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
;
_cod_original_sg_symbol_H-M 'C 2/c'
_cod_original_formula_sum 'C5.50 H16 N O9.50 P2 V2'
_cod_database_code 1101184
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O91 O 0.0896(8) 0.5117(12) 0.0101(6) 0.093(4) Uani 0.50 1 d P . .
V1 V 0.16272(4) 0.11690(5) 0.08371(3) 0.01463(14) Uani 1 1 d . . .
V2 V 0.24588(4) 0.04224(5) 0.28392(3) 0.01517(14) Uani 1 1 d . . .
P1 P 0.15956(6) -0.17215(8) 0.16288(4) 0.01515(18) Uani 1 1 d . . .
P2 P 0.29416(6) 0.37877(8) 0.07898(4) 0.01508(18) Uani 1 1 d . . .
O1 O 0.20269(17) 0.0005(2) 0.37129(13) 0.0206(5) Uani 1 1 d . . .
O2 O 0.34031(19) -0.0210(3) 0.29084(18) 0.0351(7) Uani 1 1 d . . .
O3 O 0.27184(17) 0.2185(2) 0.33165(14) 0.0222(5) Uani 1 1 d . . .
O4 O 0.16691(18) -0.1013(3) 0.23618(14) 0.0241(5) Uani 1 1 d . . .
O5 O 0.2109(2) 0.1415(3) 0.19037(15) 0.0297(7) Uani 1 1 d . . .
O6 O 0.16827(18) -0.0766(2) 0.10163(13) 0.0222(5) Uani 1 1 d . . .
O7 O 0.05983(18) 0.1473(3) 0.06266(17) 0.0303(6) Uani 1 1 d . . .
O8 O 0.20081(18) 0.0677(2) -0.00404(13) 0.0222(5) Uani 1 1 d . . .
O9 O 0.21103(16) 0.2981(2) 0.07550(14) 0.0211(5) Uani 1 1 d . . .
N1A N 0.8388(7) 0.2197(5) 0.0419(4) 0.071(3) Uani 0.65 1 d P . .
H1A' H 0.8522 0.1471 0.0697 0.107 Uiso 0.50 1 calc PR . .
H1B' H 0.8598 0.2117 0.0017 0.107 Uiso 0.50 1 calc PR . .
H1C' H 0.7809 0.2288 0.0289 0.107 Uiso 0.50 1 calc PR . .
N1B N 0.9993(7) 0.3790(11) 0.1222(6) 0.027(2) Uani 0.35 1 d P . .
H1D' H 1.0498 0.4142 0.1462 0.040 Uiso 0.50 1 calc PR . .
H1E' H 0.9742 0.4329 0.0855 0.040 Uiso 0.50 1 calc PR . .
H1F' H 1.0091 0.2999 0.1040 0.040 Uiso 0.50 1 calc PR . .
C1 C 0.0528(2) -0.2480(4) 0.1397(2) 0.0233(7) Uani 1 1 d . . .
H1A H 0.0479 -0.2995 0.0949 0.028 Uiso 1 1 calc R . .
H1B H 0.0481 -0.3097 0.1786 0.028 Uiso 1 1 calc R . .
C2 C -0.0240(2) -0.1508(4) 0.1283(2) 0.0247(7) Uani 1 1 d . . .
H2A H -0.0226 -0.0929 0.0870 0.030 Uiso 1 1 calc R . .
H2B H -0.0184 -0.0956 0.1718 0.030 Uiso 1 1 calc R . .
C3 C 0.3878(2) 0.2749(3) 0.1135(2) 0.0225(7) Uani 1 1 d . . .
H3A H 0.3815 0.2335 0.1589 0.027 Uiso 1 1 calc R . .
H3B H 0.3888 0.2043 0.0782 0.027 Uiso 1 1 calc R . .
C4A C 0.9583(4) 0.2533(5) 0.2184(3) 0.0514(13) Uani 1 1 d . . .
H4A1 H 0.9574 0.1714 0.1906 0.062 Uiso 1 1 calc R . .
H4A2 H 0.9078 0.2516 0.2402 0.062 Uiso 1 1 calc R . .
C5 C 0.9480(7) 0.3645(11) 0.1670(7) 0.088(3) Uani 1 1 d . . .
C6 C 0.8797(7) 0.3442(10) 0.0863(6) 0.042(2) Uani 0.50 1 d P . .
H6A H 0.8294 0.3979 0.0899 0.051 Uiso 0.50 1 calc PR . .
H6B H 0.9073 0.3917 0.0525 0.051 Uiso 0.50 1 calc PR . .
H5A H 0.975(3) 0.360(5) 0.138(3) 0.000(12) Uiso 1 1 d . . .
H5B H 0.946(7) 0.454(12) 0.184(6) 0.13(4) Uiso 1 1 d . . .
H5' H 0.218(4) 0.198(6) 0.194(3) 0.030(17) Uiso 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O91 0.091(8) 0.105(8) 0.066(6) -0.021(6) -0.017(5) 0.060(7)
V1 0.0187(3) 0.0138(3) 0.0124(3) 0.00116(18) 0.0057(2) -0.00002(19)
V2 0.0193(3) 0.0143(3) 0.0128(3) -0.00079(19) 0.0055(2) -0.0004(2)
P1 0.0199(4) 0.0131(4) 0.0123(4) 0.0002(3) 0.0034(3) -0.0007(3)
P2 0.0209(4) 0.0134(4) 0.0119(4) 0.0002(3) 0.0056(3) -0.0007(3)
O1 0.0323(13) 0.0176(11) 0.0144(11) 0.0025(9) 0.0102(10) 0.0031(10)
O2 0.0269(14) 0.0386(16) 0.0405(17) -0.0078(13) 0.0094(13) 0.0077(12)
O3 0.0226(12) 0.0196(12) 0.0254(13) -0.0054(10) 0.0077(10) -0.0028(10)
O4 0.0350(14) 0.0226(12) 0.0168(12) -0.0052(9) 0.0104(10) -0.0105(11)
O5 0.057(2) 0.0159(14) 0.0147(12) 0.0005(10) 0.0060(12) -0.0091(13)
O6 0.0382(14) 0.0150(11) 0.0144(11) 0.0020(9) 0.0085(10) 0.0020(10)
O7 0.0227(13) 0.0297(14) 0.0397(16) 0.0015(12) 0.0099(12) 0.0014(11)
O8 0.0375(14) 0.0181(11) 0.0138(11) 0.0012(9) 0.0119(10) 0.0007(10)
O9 0.0240(12) 0.0169(11) 0.0228(12) 0.0007(9) 0.0061(10) -0.0034(9)
N1A 0.176(9) 0.012(2) 0.055(4) -0.019(3) 0.087(5) -0.040(4)
N1B 0.024(5) 0.033(5) 0.030(5) 0.001(4) 0.020(4) -0.006(4)
C1 0.0211(16) 0.0190(16) 0.0285(18) -0.0030(13) 0.0028(14) -0.0017(13)
C2 0.0199(16) 0.0218(17) 0.0303(19) 0.0006(14) 0.0017(14) 0.0010(13)
C3 0.0236(17) 0.0171(15) 0.0259(18) 0.0027(13) 0.0037(14) 0.0011(13)
C4A 0.052(3) 0.040(3) 0.064(4) -0.005(2) 0.016(3) -0.007(2)
C5 0.070(6) 0.067(5) 0.111(8) 0.035(5) -0.013(5) -0.022(4)
C6 0.040(5) 0.033(5) 0.053(6) 0.001(4) 0.009(4) -0.001(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
V1 O7 1.603(3) . ?
V1 O8 1.932(3) . ?
V1 O6 1.968(3) . ?
V1 O5 1.975(3) . ?
V1 O9 1.989(3) . ?
V2 O2 1.591(3) . ?
V2 O1 1.950(3) . ?
V2 O4 1.974(3) . ?
V2 O5 1.974(3) . ?
V2 O3 1.979(3) . ?
P1 O6 1.521(3) . ?
P1 O4 1.522(3) . ?
P1 O3 1.524(3) 4_545 ?
P1 C1 1.801(4) . ?
P2 O8 1.516(3) 7 ?
P2 O9 1.525(3) . ?
P2 O1 1.527(3) 4 ?
P2 C3 1.797(4) . ?
O1 P2 1.527(3) 4_545 ?
O3 P1 1.524(3) 4 ?
O8 P2 1.516(3) 7 ?
N1A C6 1.554(11) . ?
N1B C5 1.297(15) . ?
C1 C2 1.527(5) . ?
C2 C3 1.541(5) 3_445 ?
C3 C2 1.541(5) 3 ?
C4A C5 1.455(10) . ?
C4A C4A 1.549(12) 2_755 ?
C5 C6 1.648(15) . ?
|
1101185.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/11/1101185.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101185
loop_
_publ_author_name
'Ouellette, Wayne'
'Yu, Ming Hui'
'O'Connor, Charles J.'
'Zubieta, Jon'
_publ_section_title
;
Structural Diversity of the Oxovanadium Organodiphosphonate System:
A Platform for the Design of Void Channels
;
_journal_issue 8
_journal_name_full 'Inorganic Chemistry'
_journal_page_first 3224
_journal_page_last 3239
_journal_paper_doi 10.1021/ic0517422
_journal_volume 45
_journal_year 2006
_chemical_formula_sum 'C6 H16.5 N O9.25 P2 V2'
_chemical_formula_weight 414.52
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_cell_angle_alpha 90.00
_cell_angle_beta 105.4840(10)
_cell_angle_gamma 90.00
_cell_formula_units_Z 8
_cell_length_a 15.6403(11)
_cell_length_b 10.2112(7)
_cell_length_c 18.6795(14)
_cell_measurement_temperature 90(2)
_cell_volume 2875.0(4)
_diffrn_ambient_temperature 90(2)
_exptl_crystal_density_diffrn 1.915
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
;
_cod_original_sg_symbol_H-M 'C 2/c'
_cod_original_formula_sum 'C6 H16.50 N O9.25 P2 V2'
_cod_database_code 1101185
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
V1 V 0.16504(4) 0.38063(6) 0.08450(3) 0.01129(16) Uani 1 1 d . . .
V2 V 0.24827(4) 0.45311(6) 0.28748(3) 0.01168(16) Uani 1 1 d . . .
P1 P 0.20739(7) 0.37992(9) -0.07875(5) 0.0116(2) Uani 1 1 d . . .
P2 P 0.16413(6) 0.66770(9) 0.16281(5) 0.0113(2) Uani 1 1 d . . .
O1 O 0.2074(2) 0.4273(3) -0.00107(15) 0.0162(6) Uani 1 1 d . . .
O2 O 0.21134(19) 0.2014(3) 0.07871(15) 0.0149(5) Uani 1 1 d . . .
O3 O 0.0607(2) 0.3543(3) 0.05918(18) 0.0210(6) Uani 1 1 d . . .
O4 O 0.1716(2) 0.5712(3) 0.10203(14) 0.0154(5) Uani 1 1 d . . .
O5 O 0.2117(2) 0.3571(3) 0.19244(16) 0.0208(6) Uani 1 1 d . . .
O6 O 0.1758(2) 0.6015(3) 0.23814(15) 0.0161(6) Uani 1 1 d . . .
O7 O 0.3460(2) 0.5075(3) 0.29949(19) 0.0254(7) Uani 1 1 d . . .
O8 O 0.26885(18) 0.2777(3) 0.33434(15) 0.0151(5) Uani 1 1 d . . .
O9 O 0.20363(19) 0.4966(3) 0.37359(14) 0.0143(5) Uani 1 1 d . . .
O90 O 0.5626(10) 0.5383(13) 0.0310(9) 0.033(3) Uani 0.25 1 d P . .
N1 N 0.3611(8) 0.8064(6) 0.0428(4) 0.113(4) Uani 1 1 d . A 1
H1A' H 0.3009 0.7994 0.0275 0.169 Uiso 1 1 calc R A 1
H1B' H 0.3814 0.8416 0.0057 0.169 Uiso 1 1 calc R A 1
H1C' H 0.3767 0.8590 0.0835 0.169 Uiso 1 1 calc R A 1
C4 C 0.410(2) 0.6444(17) 0.0662(13) 0.33(2) Uani 1 1 d . . .
H4A H 0.3658 0.5774 0.0417 0.393 Uiso 1 1 calc R A 1
H4B H 0.4619 0.6357 0.0462 0.393 Uiso 1 1 calc R A 1
C1 C 0.1100(3) 0.2824(4) -0.1147(2) 0.0149(7) Uani 1 1 d . . .
H1A H 0.1136 0.2427 -0.1622 0.018 Uiso 1 1 calc R . .
H1B H 0.1099 0.2101 -0.0795 0.018 Uiso 1 1 calc R . .
C2 C 0.0553(3) 0.7388(4) 0.1385(2) 0.0168(7) Uani 1 1 d . . .
H2A H 0.0518 0.8023 0.1776 0.020 Uiso 1 1 calc R . .
H2B H 0.0476 0.7885 0.0917 0.020 Uiso 1 1 calc R . .
C3 C -0.0218(3) 0.6431(4) 0.1284(2) 0.0168(7) Uani 1 1 d . . .
H3A H -0.0131 0.5880 0.1733 0.020 Uiso 1 1 calc R . .
H3B H -0.0234 0.5849 0.0856 0.020 Uiso 1 1 calc R . .
C5 C 0.4404(10) 0.6150(10) 0.1565(11) 0.151(8) Uani 1 1 d . A .
H5A H 0.3875 0.5880 0.1724 0.181 Uiso 1 1 calc R . .
H5B H 0.4824 0.5404 0.1659 0.181 Uiso 1 1 calc R . .
C6 C 0.4831(9) 0.7274(11) 0.2035(7) 0.110(5) Uani 1 1 d . . .
H6A H 0.4413 0.8017 0.1896 0.132 Uiso 1 1 calc R A .
H6B H 0.5358 0.7507 0.1863 0.132 Uiso 1 1 calc R . .
H5 H 0.217(4) 0.290(7) 0.196(4) 0.032(18) Uiso 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
V1 0.0153(3) 0.0120(3) 0.0075(3) -0.0011(2) 0.0046(2) 0.0001(2)
V2 0.0153(3) 0.0123(3) 0.0084(3) 0.0006(2) 0.0048(2) 0.0005(2)
P1 0.0184(5) 0.0107(4) 0.0069(4) -0.0006(3) 0.0054(3) -0.0001(3)
P2 0.0166(4) 0.0107(4) 0.0067(4) -0.0002(3) 0.0034(3) 0.0008(3)
O1 0.0269(15) 0.0157(13) 0.0080(12) -0.0014(10) 0.0082(10) -0.0020(11)
O2 0.0197(13) 0.0128(12) 0.0128(12) -0.0011(10) 0.0052(10) 0.0011(10)
O3 0.0172(14) 0.0221(15) 0.0249(15) -0.0021(12) 0.0077(12) 0.0006(12)
O4 0.0264(15) 0.0126(12) 0.0071(11) -0.0013(9) 0.0044(10) 0.0010(11)
O5 0.0425(19) 0.0121(14) 0.0076(12) 0.0002(10) 0.0066(12) 0.0053(13)
O6 0.0258(15) 0.0152(13) 0.0087(12) 0.0020(10) 0.0069(10) 0.0061(11)
O7 0.0203(15) 0.0251(16) 0.0325(17) 0.0043(13) 0.0098(13) -0.0031(12)
O8 0.0181(13) 0.0146(13) 0.0136(12) 0.0023(10) 0.0063(10) 0.0014(10)
O9 0.0227(14) 0.0126(12) 0.0097(12) -0.0007(9) 0.0078(10) -0.0006(10)
O90 0.031(7) 0.021(7) 0.040(8) -0.001(6) -0.002(6) -0.005(6)
N1 0.275(13) 0.033(3) 0.056(4) 0.011(3) 0.090(6) 0.048(5)
C4 0.67(5) 0.162(16) 0.32(3) -0.183(18) 0.44(4) -0.25(3)
C1 0.0178(17) 0.0122(16) 0.0151(17) -0.0018(13) 0.0048(13) -0.0006(14)
C2 0.0167(17) 0.0149(17) 0.0176(18) 0.0006(14) 0.0027(14) 0.0011(14)
C3 0.0207(19) 0.0146(17) 0.0147(17) 0.0003(14) 0.0041(14) -0.0008(14)
C5 0.134(11) 0.049(6) 0.33(2) -0.011(9) 0.157(15) -0.006(6)
C6 0.138(10) 0.076(7) 0.153(12) -0.032(7) 0.105(10) -0.024(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
V1 O3 1.595(3) . ?
V1 O1 1.946(3) . ?
V1 O5 1.967(3) . ?
V1 O4 1.971(3) . ?
V1 O2 1.981(3) . ?
V2 O7 1.585(3) . ?
V2 O9 1.968(3) . ?
V2 O6 1.968(3) . ?
V2 O5 1.974(3) . ?
V2 O8 1.982(3) . ?
P1 O2 1.518(3) 7 ?
P1 O1 1.530(3) . ?
P1 O9 1.536(3) 6_565 ?
P1 C1 1.793(4) . ?
P2 O8 1.528(3) 4 ?
P2 O6 1.528(3) . ?
P2 O4 1.531(3) . ?
P2 C2 1.794(4) . ?
O2 P1 1.518(3) 7 ?
O8 P2 1.528(3) 4_545 ?
O9 P1 1.536(3) 6_566 ?
N1 C4 1.82(3) . ?
C4 C5 1.65(3) . ?
C1 C3 1.536(5) 5_565 ?
C2 C3 1.523(5) . ?
C3 C1 1.536(5) 5_565 ?
C5 C6 1.489(18) . ?
|
1101186.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/11/1101186.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101186
loop_
_publ_author_name
'Ouellette, Wayne'
'Yu, Ming Hui'
'O'Connor, Charles J.'
'Zubieta, Jon'
_publ_section_title
;
Structural Diversity of the Oxovanadium Organodiphosphonate System:
A Platform for the Design of Void Channels
;
_journal_issue 8
_journal_name_full 'Inorganic Chemistry'
_journal_page_first 3224
_journal_page_last 3239
_journal_paper_doi 10.1021/ic0517422
_journal_volume 45
_journal_year 2006
_chemical_formula_sum 'C6.5 H17 N O9 P2 V2'
_chemical_formula_weight 417.03
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_cell_angle_alpha 90.00
_cell_angle_beta 104.292(2)
_cell_angle_gamma 90.00
_cell_formula_units_Z 8
_cell_length_a 15.8220(15)
_cell_length_b 10.0614(9)
_cell_length_c 18.6103(17)
_cell_measurement_temperature 90(2)
_cell_volume 2870.9(5)
_diffrn_ambient_temperature 90(2)
_exptl_crystal_density_diffrn 1.930
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
;
_cod_original_sg_symbol_H-M 'C 2/c'
_cod_original_formula_sum 'C6.50 H17 N O9 P2 V2'
_cod_database_code 1101186
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
V1 V 0.16162(3) 0.12474(5) 1.08518(3) 0.01265(13) Uani 1 1 d . . .
V2A V 0.24245(5) -0.05144(6) 0.78521(3) 0.0148(2) Uani 0.927(3) 1 d P . 1
V2B V 0.1914(6) -0.0851(7) 0.7809(4) 0.011(2) Uani 0.073(3) 1 d PU . 2
P1 P 0.34231(5) -0.33367(8) 0.83475(4) 0.01223(17) Uani 1 1 d . . .
P2 P 0.20657(5) 0.11775(8) 0.92207(4) 0.01194(17) Uani 1 1 d . . .
O1 O 0.27403(15) -0.2261(2) 0.83275(13) 0.0187(5) Uani 1 1 d . . .
O2 O 0.33535(19) 0.0112(3) 0.78992(18) 0.0390(8) Uani 1 1 d . . .
O3 O 0.16690(17) 0.0958(2) 0.73934(12) 0.0213(5) Uani 1 1 d . . .
O4 O 0.20289(15) -0.0091(2) 0.87543(12) 0.0148(5) Uani 1 1 d . . .
O5 O 0.20314(15) 0.0706(2) 0.99957(12) 0.0152(5) Uani 1 1 d . . .
O6 O 0.16279(15) -0.0691(2) 1.10272(12) 0.0155(5) Uani 1 1 d . . .
O7 O 0.21258(15) 0.3015(2) 1.07786(12) 0.0161(5) Uani 1 1 d . . .
O8 O 0.05960(16) 0.1551(3) 1.05947(15) 0.0223(5) Uani 1 1 d . . .
O9 O 0.2040(2) 0.1481(3) 1.19204(15) 0.0305(7) Uani 1 1 d . . .
N1 N 0.87734(19) 0.1878(3) 0.04188(16) 0.0205(6) Uani 1 1 d . . .
H1A H 0.9346 0.1641 0.0519 0.031 Uiso 1 1 calc R . .
H1B H 0.8498 0.1602 -0.0046 0.031 Uiso 1 1 calc R . .
H1C H 0.8519 0.1491 0.0755 0.031 Uiso 1 1 calc R . .
C1 C 0.4485(2) -0.2575(3) 0.85697(18) 0.0161(6) Uani 1 1 d . . .
H1D H 0.4528 -0.1977 0.8157 0.019 Uiso 1 1 calc R . .
H1E H 0.4541 -0.2019 0.9018 0.019 Uiso 1 1 calc R . .
C2 C 0.1123(2) 0.2188(3) 0.88590(18) 0.0147(6) Uani 1 1 d . . .
H2A H 0.1112 0.2915 0.9215 0.018 Uiso 1 1 calc R . .
H2B H 0.1181 0.2600 0.8391 0.018 Uiso 1 1 calc R . .
C3 C 0.0249(2) 0.1449(3) 0.87076(18) 0.0153(6) Uani 1 1 d . . .
H3A H 0.0191 0.0869 0.8269 0.018 Uiso 1 1 calc R . .
H3B H 0.0234 0.0879 0.9138 0.018 Uiso 1 1 calc R . .
C4 C 0.8704(4) 0.3337(5) 0.0465(3) 0.0552(16) Uani 1 1 d . . .
H4A H 0.8952 0.3744 0.0078 0.066 Uiso 1 1 calc R . .
H4B H 0.8079 0.3582 0.0355 0.066 Uiso 1 1 calc R . .
C5 C 0.9135(4) 0.3884(5) 0.1167(3) 0.0541(15) Uani 1 1 d . . .
H5A H 0.8692 0.4440 0.1317 0.065 Uiso 1 1 calc R . .
H5B H 0.9573 0.4509 0.1062 0.065 Uiso 1 1 calc R . .
C6 C 0.9572(6) 0.3189(6) 0.1821(3) 0.096(3) Uani 1 1 d . . .
H6A H 1.0018 0.2623 0.1682 0.115 Uiso 1 1 calc R . .
H6B H 0.9138 0.2579 0.1945 0.115 Uiso 1 1 calc R . .
C7 C 1.0000 0.3851(7) 0.2500 0.0410(15) Uani 1 2 d S . .
H7A H 1.0444 0.4441 0.2375 0.049 Uiso 0.50 1 calc PR . .
H7B H 0.9556 0.4441 0.2625 0.049 Uiso 0.50 1 calc PR . .
H9 H 0.215(3) 0.205(5) 1.196(3) 0.020(14) Uiso 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
V1 0.0126(3) 0.0151(3) 0.0106(2) 0.00085(19) 0.00347(19) -0.0017(2)
V2A 0.0150(4) 0.0182(3) 0.0114(3) 0.0031(2) 0.0037(2) 0.0048(3)
V2B 0.011(3) 0.009(3) 0.012(3) 0.0013(18) -0.0003(19) -0.0041(19)
P1 0.0142(4) 0.0137(4) 0.0083(3) 0.0009(3) 0.0018(3) -0.0002(3)
P2 0.0132(4) 0.0126(4) 0.0099(3) 0.0007(3) 0.0027(3) -0.0011(3)
O1 0.0175(11) 0.0206(12) 0.0173(11) 0.0057(9) 0.0027(9) 0.0060(9)
O2 0.0273(15) 0.0438(19) 0.0450(18) 0.0166(15) 0.0070(13) -0.0005(14)
O3 0.0340(14) 0.0207(12) 0.0101(10) 0.0029(9) 0.0076(10) 0.0094(11)
O4 0.0185(11) 0.0143(11) 0.0119(10) 0.0014(8) 0.0043(8) -0.0009(9)
O5 0.0175(11) 0.0180(11) 0.0111(10) 0.0019(8) 0.0054(8) 0.0011(9)
O6 0.0212(12) 0.0151(11) 0.0098(10) 0.0020(8) 0.0031(9) -0.0010(9)
O7 0.0153(11) 0.0172(11) 0.0163(11) 0.0007(9) 0.0050(9) -0.0032(9)
O8 0.0158(12) 0.0216(13) 0.0315(14) -0.0017(10) 0.0093(10) -0.0018(10)
O9 0.056(2) 0.0187(15) 0.0133(12) -0.0004(11) 0.0020(12) -0.0139(14)
N1 0.0199(14) 0.0226(15) 0.0194(14) 0.0000(12) 0.0055(11) 0.0000(12)
C1 0.0172(15) 0.0132(14) 0.0160(15) 0.0016(12) 0.0005(12) -0.0003(12)
C2 0.0159(15) 0.0125(14) 0.0159(15) 0.0024(11) 0.0043(12) -0.0014(12)
C3 0.0169(15) 0.0124(15) 0.0152(14) 0.0019(11) 0.0014(12) 0.0002(12)
C4 0.101(5) 0.024(2) 0.031(2) 0.0017(19) 0.000(3) 0.026(3)
C5 0.072(4) 0.025(2) 0.049(3) 0.001(2) -0.015(3) 0.000(2)
C6 0.185(9) 0.042(3) 0.033(3) -0.010(3) -0.024(4) 0.013(4)
C7 0.033(3) 0.041(4) 0.046(4) 0.000 0.005(3) 0.000
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
V1 O8 1.596(3) . ?
V1 O5 1.945(2) . ?
V1 O9 1.950(3) . ?
V1 O7 1.971(2) . ?
V1 O6 1.977(2) . ?
V2A O2 1.582(3) . ?
V2A O9 1.950(3) 6 ?
V2A O3 1.962(2) . ?
V2A O1 1.975(2) . ?
V2A O4 1.978(2) . ?
V2B O9 1.827(8) 6 ?
V2B O4 1.886(8) . ?
V2B O3 1.979(8) . ?
V2B O1 2.008(8) . ?
P1 O1 1.523(2) . ?
P1 O3 1.525(2) 4_546 ?
P1 O6 1.538(2) 7_547 ?
P1 C1 1.800(3) . ?
P2 O7 1.515(2) 7_557 ?
P2 O5 1.532(2) . ?
P2 O4 1.537(2) . ?
P2 C2 1.794(3) . ?
O3 P1 1.525(2) 4_556 ?
O6 P1 1.538(2) 7_547 ?
O7 P2 1.515(2) 7_557 ?
O9 V2B 1.827(8) 6_556 ?
O9 V2A 1.950(3) 6_556 ?
O9 H9 0.59(5) . ?
N1 C4 1.476(5) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 H1C 0.9100 . ?
C1 C3 1.529(4) 3_545 ?
C1 H1D 0.9900 . ?
C1 H1E 0.9900 . ?
C2 C3 1.533(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C1 1.529(4) 3_455 ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.426(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.427(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.441(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C6 1.441(6) 2_755 ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
|
1101187.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/11/1101187.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101187
loop_
_publ_author_name
'Ouellette, Wayne'
'Yu, Ming Hui'
'O'Connor, Charles J.'
'Zubieta, Jon'
_publ_section_title
;
Structural Diversity of the Oxovanadium Organodiphosphonate System:
A Platform for the Design of Void Channels
;
_journal_issue 8
_journal_name_full 'Inorganic Chemistry'
_journal_page_first 3224
_journal_page_last 3239
_journal_paper_doi 10.1021/ic0517422
_journal_volume 45
_journal_year 2006
_chemical_formula_sum 'C4.5 H12.75 N O9 P2 V2'
_chemical_formula_weight 388.73
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_cell_angle_alpha 90.00
_cell_angle_beta 103.5240(10)
_cell_angle_gamma 90.00
_cell_formula_units_Z 8
_cell_length_a 15.2345(10)
_cell_length_b 10.1817(6)
_cell_length_c 18.6968(12)
_cell_measurement_temperature 90(2)
_cell_volume 2819.7(3)
_diffrn_ambient_temperature 90(2)
_exptl_crystal_density_diffrn 1.831
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
;
_cod_original_sg_symbol_H-M 'C 2/c'
_cod_original_formula_sum 'C4.50 H12.75 N O9 P2 V2'
_cod_database_code 1101187
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
V1A V 0.75200(8) -0.04720(8) 0.21718(4) 0.0152(3) Uani 0.898(5) 1 d P . 1
O2 O 0.6543(2) 0.0084(3) 0.2165(2) 0.0351(9) Uani 0.898(5) 1 d P . 1
V1B V 0.8047(10) -0.0750(7) 0.2187(3) 0.027(4) Uani 0.102(5) 1 d P . 2
O2B O 0.9094(17) -0.123(3) 0.2292(16) 0.028(7) Uani 0.102(5) 1 d P . 2
V2 V 0.66193(4) 0.38449(5) 0.08390(3) 0.01656(16) Uani 1 1 d . . .
P1 P 0.66171(6) -0.33276(8) 0.16590(5) 0.0162(2) Uani 1 1 d . . .
P2 P 0.78554(7) 0.11826(8) 0.07647(5) 0.0169(2) Uani 1 1 d . . .
O1 O 0.73127(18) -0.2227(2) 0.17113(14) 0.0231(6) Uani 1 1 d . . .
O3 O 0.8302(2) 0.0982(2) 0.26029(13) 0.0242(6) Uani 1 1 d . . .
O4 O 0.78635(19) -0.0033(2) 0.12477(13) 0.0213(5) Uani 1 1 d . . .
O5 O 0.70163(18) 0.2009(2) 0.07478(14) 0.0205(5) Uani 1 1 d . . .
O6 O 0.7048(3) 0.3551(3) 0.19028(15) 0.0333(8) Uani 1 1 d . . .
O7 O 0.55530(19) 0.3646(3) 0.05936(17) 0.0299(6) Uani 1 1 d . . .
O8 O 0.67459(19) 0.5735(2) 0.10537(13) 0.0207(5) Uani 1 1 d . . .
O9 O 0.71048(19) 0.4320(3) -0.00036(13) 0.0227(6) Uani 1 1 d . . .
C1 C 0.5521(3) -0.2609(4) 0.1419(2) 0.0231(7) Uani 1 1 d . . .
N1 N 0.2641(9) 0.2766(12) 0.0180(7) 0.074(4) Uani 0.50 1 d PD . .
H1A H 0.5458 -0.2008 0.1820 0.028 Uiso 1 1 calc R . .
H1B H 0.5477 -0.2071 0.0971 0.028 Uiso 1 1 calc R . .
C2 C 0.4727(3) -0.3569(3) 0.1277(2) 0.0216(7) Uani 1 1 d . . .
H2A H 0.4769 -0.4136 0.1714 0.026 Uiso 1 1 calc R . .
H2B H 0.4755 -0.4139 0.0854 0.026 Uiso 1 1 calc R . .
C3 C 0.8826(3) 0.2173(3) 0.1114(2) 0.0203(7) Uani 1 1 d . . .
H3A H 0.8849 0.2876 0.0753 0.024 Uiso 1 1 calc R . .
H3B H 0.8755 0.2601 0.1573 0.024 Uiso 1 1 calc R . .
N2 N 0.4051(12) 0.2896(10) 0.1091(14) 0.176(12) Uani 0.50 1 d PD . .
C4 C 0.3468(10) 0.2035(15) 0.0188(9) 0.084(5) Uani 0.50 1 d PD . .
C5 C 0.4038(12) 0.1502(10) 0.0907(8) 0.087(5) Uani 0.50 1 d PD . .
C6 C 0.4889(11) 0.0788(13) 0.0812(11) 0.22(2) Uani 0.50 1 d PD . .
H6' H 0.715(4) 0.292(5) 0.195(3) 0.038(16) Uiso 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
V1A 0.0215(6) 0.0133(3) 0.0109(3) -0.0017(2) 0.0036(3) -0.0022(3)
O2 0.0282(18) 0.0343(18) 0.044(2) -0.0172(15) 0.0107(15) -0.0012(14)
V1B 0.059(9) 0.011(3) 0.009(3) 0.002(2) 0.007(3) -0.011(4)
O2B 0.013(12) 0.035(15) 0.036(16) 0.023(12) 0.008(11) 0.013(11)
V2 0.0255(3) 0.0130(3) 0.0114(3) -0.0018(2) 0.0047(2) 0.0008(2)
P1 0.0240(5) 0.0123(4) 0.0113(4) -0.0012(3) 0.0020(3) 0.0006(3)
P2 0.0283(5) 0.0121(4) 0.0103(4) -0.0008(3) 0.0049(3) 0.0011(3)
O1 0.0305(14) 0.0158(11) 0.0225(13) -0.0053(10) 0.0050(11) -0.0047(10)
O3 0.0416(17) 0.0186(12) 0.0128(12) -0.0020(9) 0.0071(11) -0.0094(11)
O4 0.0384(15) 0.0131(11) 0.0138(11) 0.0009(9) 0.0091(11) 0.0011(10)
O5 0.0271(13) 0.0161(11) 0.0177(12) -0.0028(9) 0.0043(10) 0.0021(10)
O6 0.073(2) 0.0132(13) 0.0125(12) -0.0002(10) 0.0076(13) 0.0091(14)
O7 0.0288(15) 0.0253(14) 0.0366(16) -0.0071(12) 0.0099(12) -0.0005(12)
O8 0.0373(15) 0.0133(11) 0.0120(11) -0.0032(9) 0.0067(10) -0.0002(10)
O9 0.0371(15) 0.0183(12) 0.0140(12) -0.0022(9) 0.0084(11) -0.0030(11)
N1 0.106(10) 0.060(8) 0.074(10) -0.014(6) 0.060(9) 0.000(7)
C1 0.0244(18) 0.0187(16) 0.0245(18) -0.0007(14) 0.0022(14) 0.0022(14)
C2 0.0276(19) 0.0155(15) 0.0199(17) -0.0003(13) 0.0018(14) 0.0027(14)
C3 0.0275(18) 0.0180(16) 0.0164(16) -0.0020(13) 0.0073(13) 0.0006(14)
N2 0.164(15) 0.040(6) 0.41(3) -0.029(11) 0.25(2) -0.016(8)
C4 0.130(15) 0.059(9) 0.072(10) 0.008(7) 0.041(10) 0.000(9)
C5 0.104(13) 0.079(10) 0.067(9) 0.022(8) -0.002(9) -0.025(10)
C6 0.25(3) 0.021(6) 0.26(3) 0.041(11) -0.20(3) -0.022(11)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
V1A O2 1.590(4) . ?
V1A O3 1.952(3) . ?
V1A O4 1.970(3) . ?
V1A O6 1.971(3) 4_645 ?
V1A O1 1.977(3) . ?
V1B O2B 1.630(3) . ?
V1B O4 1.862(6) . ?
V1B O6 1.881(7) 4_645 ?
V1B O3 1.930(7) . ?
V1B O1 1.959(8) . ?
V2 O7 1.594(3) . ?
V2 O9 1.951(3) . ?
V2 O6 1.966(3) . ?
V2 O8 1.966(2) . ?
V2 O5 1.984(3) . ?
P1 O8 1.528(2) 1_545 ?
P1 O3 1.528(3) 4_645 ?
P1 O1 1.529(3) . ?
P1 C1 1.782(4) . ?
P2 O5 1.525(3) . ?
P2 O9 1.526(3) 7_655 ?
P2 O4 1.530(3) . ?
P2 C3 1.783(4) . ?
O3 P1 1.528(3) 4_655 ?
O6 V1B 1.881(7) 4_655 ?
O6 V1A 1.971(3) 4_655 ?
O6 H6' 0.67(5) . ?
O8 P1 1.528(2) 1_565 ?
O9 P2 1.527(3) 7_655 ?
N1 C4 1.460(2) . ?
C1 C2 1.529(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.534(5) 3_445 ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C2 1.534(5) 3 ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
N2 C5 1.460(2) . ?
C5 C6 1.531(2) . ?
|
1101188.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/11/1101188.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101188
loop_
_publ_author_name
'Ouellette, Wayne'
'Yu, Ming Hui'
'O'Connor, Charles J.'
'Zubieta, Jon'
_publ_section_title
;
Structural Diversity of the Oxovanadium Organodiphosphonate System:
A Platform for the Design of Void Channels
;
_journal_issue 8
_journal_name_full 'Inorganic Chemistry'
_journal_page_first 3224
_journal_page_last 3239
_journal_paper_doi 10.1021/ic0517422
_journal_volume 45
_journal_year 2006
_chemical_formula_sum 'C4 H16 N O10.5 P2 V2'
_chemical_formula_weight 410.00
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_cell_angle_alpha 90.00
_cell_angle_beta 101.00(3)
_cell_angle_gamma 90.00
_cell_formula_units_Z 8
_cell_length_a 15.003(3)
_cell_length_b 10.126(2)
_cell_length_c 18.604(4)
_cell_measurement_temperature 90(2)
_cell_volume 2774.3(10)
_diffrn_ambient_temperature 90(2)
_exptl_crystal_density_diffrn 1.963
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
;
_cod_original_sg_symbol_H-M 'C 2/c'
_cod_original_formula_sum 'C4 H16 N O10.50 P2 V2'
_cod_database_code 1101188
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
V1 V 0.15898(6) 0.38593(9) 0.08585(5) 0.00815(19) Uani 1 1 d . . .
V2 V 0.25318(6) -0.04587(9) 0.21865(5) 0.00768(19) Uani 1 1 d . . .
P1 P 0.28574(9) 0.12254(13) 0.07702(7) 0.0075(3) Uani 1 1 d . . .
P2 P 0.16260(9) -0.33013(13) 0.16686(7) 0.0066(3) Uani 1 1 d . . .
O1 O 0.1760(3) 0.5759(4) 0.10549(19) 0.0096(7) Uani 1 1 d . . .
O2 O 0.2079(3) 0.4282(4) -0.0009(2) 0.0103(8) Uani 1 1 d . . .
O3 O 0.0517(3) 0.3675(4) 0.0652(2) 0.0170(9) Uani 1 1 d . . .
O4 O 0.1992(3) 0.3577(5) 0.1911(2) 0.0186(10) Uani 1 1 d . . .
O5 O 0.2000(3) 0.2018(4) 0.0770(2) 0.0116(8) Uani 1 1 d . . .
O6 O 0.2873(2) 0.0005(4) 0.12562(19) 0.0088(7) Uani 1 1 d . . .
O7 O 0.3334(3) 0.0988(4) 0.2599(2) 0.0106(7) Uani 1 1 d . . .
O8 O 0.1538(3) 0.0072(4) 0.2225(2) 0.0205(9) Uani 1 1 d . . .
O9 O 0.2342(3) -0.2218(4) 0.1724(2) 0.0106(7) Uani 1 1 d . . .
O90 O 0.0000 0.2411(15) 0.2500 0.105(5) Uani 1 2 d S . .
O92 O 0.0433(9) 0.1423(13) 0.3071(8) 0.057(4) Uani 0.50 1 d P . .
O91 O 0.0329(7) 0.0625(10) 0.0677(6) 0.032(2) Uani 0.50 1 d P . .
N1A N 0.8763(6) 0.2966(8) 0.0743(5) 0.021(2) Uani 0.599(13) 1 d P A 1
H1A1 H 0.8855 0.3801 0.0888 0.032 Uiso 0.599(13) 1 calc PR A 1
H1A2 H 0.9201 0.2714 0.0511 0.032 Uiso 0.599(13) 1 calc PR A 1
H1A3 H 0.8768 0.2452 0.1132 0.032 Uiso 0.599(13) 1 calc PR A 1
N1B N 0.8570(9) 0.1805(13) 0.0393(8) 0.023(4) Uani 0.401(13) 1 d P A 2
H1B1 H 0.9058 0.2131 0.0687 0.034 Uiso 0.401(13) 1 calc PR A 2
H1B2 H 0.8721 0.1537 -0.0024 0.034 Uiso 0.401(13) 1 calc PR A 2
H1B3 H 0.8357 0.1123 0.0610 0.034 Uiso 0.401(13) 1 calc PR A 2
C1 C 0.3826(3) 0.2243(5) 0.1102(3) 0.0109(10) Uani 1 1 d . . .
H1A H 0.3867 0.2918 0.0740 0.013 Uiso 1 1 calc R . .
H1B H 0.3734 0.2685 0.1545 0.013 Uiso 1 1 calc R . .
C2 C 0.4724(3) 0.1495(5) 0.1268(3) 0.0105(10) Uani 1 1 d . . .
H2A H 0.4786 0.0957 0.0849 0.013 Uiso 1 1 calc R . .
H2B H 0.4727 0.0912 0.1682 0.013 Uiso 1 1 calc R . .
C3 C 0.0527(3) -0.2550(5) 0.1443(3) 0.0100(10) Uani 1 1 d . . .
H3A H 0.0441 -0.1996 0.1849 0.012 Uiso 1 1 calc R . .
H3B H 0.0516 -0.1979 0.1022 0.012 Uiso 1 1 calc R . .
C4 C 0.7856(7) 0.2851(9) 0.0232(6) 0.055(3) Uani 1 1 d . . .
H4 H 0.208(5) 0.304(6) 0.198(4) 0.000(18) Uiso 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
V1 0.0105(4) 0.0053(4) 0.0089(4) -0.0013(3) 0.0028(3) 0.0007(3)
V2 0.0089(4) 0.0058(4) 0.0087(4) -0.0012(3) 0.0025(3) -0.0011(3)
P1 0.0100(6) 0.0051(6) 0.0071(6) -0.0006(5) 0.0007(5) 0.0002(5)
P2 0.0090(6) 0.0042(6) 0.0067(6) -0.0003(5) 0.0020(5) 0.0008(5)
O1 0.0162(18) 0.0056(17) 0.0075(16) 0.0002(13) 0.0037(14) -0.0018(14)
O2 0.0174(19) 0.0083(18) 0.0074(17) -0.0018(14) 0.0078(15) -0.0008(14)
O3 0.0135(19) 0.0076(19) 0.029(2) -0.0022(17) 0.0031(17) 0.0003(15)
O4 0.038(3) 0.004(2) 0.012(2) -0.0011(17) 0.0008(18) 0.0053(19)
O5 0.0128(18) 0.0073(17) 0.0141(18) 0.0001(15) 0.0015(15) 0.0008(15)
O6 0.0134(17) 0.0065(17) 0.0069(16) -0.0002(14) 0.0033(14) -0.0008(14)
O7 0.0148(18) 0.0067(17) 0.0104(17) -0.0016(14) 0.0028(14) -0.0047(15)
O8 0.019(2) 0.021(2) 0.024(2) -0.0097(18) 0.0077(18) 0.0022(18)
O9 0.0129(18) 0.0080(18) 0.0115(17) -0.0044(15) 0.0041(14) -0.0018(14)
O90 0.088(10) 0.098(11) 0.124(12) 0.000 0.006(9) 0.000
O92 0.062(9) 0.038(7) 0.076(10) -0.017(7) 0.030(8) 0.001(6)
O91 0.027(5) 0.030(5) 0.039(6) -0.006(5) 0.006(4) -0.012(4)
N1A 0.025(5) 0.008(4) 0.035(5) 0.001(4) 0.019(4) 0.000(3)
N1B 0.026(7) 0.016(7) 0.029(7) -0.006(6) 0.014(6) -0.005(6)
C1 0.011(2) 0.007(2) 0.015(3) -0.003(2) 0.0027(19) 0.001(2)
C2 0.010(2) 0.007(2) 0.014(2) -0.003(2) 0.0017(19) -0.0008(19)
C3 0.010(2) 0.007(2) 0.013(2) 0.0017(19) 0.0016(19) -0.0008(19)
C4 0.070(7) 0.037(5) 0.057(6) -0.003(4) 0.015(5) -0.001(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
V1 O3 1.592(4) . ?
V1 O2 1.943(4) . ?
V1 O4 1.957(5) . ?
V1 O1 1.965(4) . ?
V1 O5 1.980(4) . ?
V2 O8 1.599(4) . ?
V2 O6 1.954(4) . ?
V2 O4 1.955(4) 4_545 ?
V2 O7 1.957(4) . ?
V2 O9 1.975(4) . ?
P1 O5 1.517(4) . ?
P1 O2 1.527(4) 7 ?
P1 O6 1.529(4) . ?
P1 C1 1.792(5) . ?
P2 O9 1.525(4) . ?
P2 O1 1.529(4) 1_545 ?
P2 O7 1.532(4) 4_545 ?
P2 C3 1.792(5) . ?
O1 P2 1.529(4) 1_565 ?
O2 P1 1.527(4) 7 ?
O4 V2 1.955(4) 4 ?
O7 P2 1.532(4) 4 ?
N1A C4 1.508(13) . ?
N1B C4 1.495(16) . ?
C1 C2 1.525(7) . ?
C2 C3 1.531(7) 3 ?
C3 C2 1.531(7) 3_445 ?
C4 C4 1.43(2) 7_655 ?
|
1101189.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/11/1101189.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101189
loop_
_publ_author_name
'Ouellette, Wayne'
'Yu, Ming Hui'
'O'Connor, Charles J.'
'Zubieta, Jon'
_publ_section_title
;
Structural Diversity of the Oxovanadium Organodiphosphonate System:
A Platform for the Design of Void Channels
;
_journal_issue 8
_journal_name_full 'Inorganic Chemistry'
_journal_page_first 3224
_journal_page_last 3239
_journal_paper_doi 10.1021/ic0517422
_journal_volume 45
_journal_year 2006
_chemical_formula_sum 'C5 H15 N O9.5 P2 V2'
_chemical_formula_weight 405.00
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_cell_angle_alpha 90.00
_cell_angle_beta 102.5210(10)
_cell_angle_gamma 90.00
_cell_formula_units_Z 8
_cell_length_a 15.0877(9)
_cell_length_b 10.2027(6)
_cell_length_c 18.6376(11)
_cell_measurement_temperature 90(2)
_cell_volume 2800.7(3)
_diffrn_ambient_temperature 90(2)
_exptl_crystal_density_diffrn 1.921
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
;
_cod_original_sg_symbol_H-M 'C 2/c'
_cod_original_formula_sum 'C5 H15 N O9.50 P2 V2'
_cod_database_code 1101189
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
V1 V 0.16060(3) 0.61538(5) 0.08485(3) 0.00838(13) Uani 1 1 d . . .
V2 V 0.24829(4) 0.54620(5) 0.28319(3) 0.00970(13) Uani 1 1 d . . .
P1 P 0.28632(5) 0.87848(7) 0.07721(4) 0.00890(17) Uani 1 1 d . . .
P2 P 0.16411(5) 0.33098(7) 0.16562(4) 0.00846(16) Uani 1 1 d . . .
O1 O 0.20149(15) 0.7978(2) 0.07685(12) 0.0128(4) Uani 1 1 d . . .
O2 O 0.20928(16) 0.5718(2) -0.00058(12) 0.0130(4) Uani 1 1 d . . .
O3 O 0.05325(16) 0.6327(2) 0.06134(14) 0.0178(5) Uani 1 1 d . . .
O4 O 0.17506(15) 0.4257(2) 0.10450(12) 0.0117(4) Uani 1 1 d . . .
O5 O 0.20282(18) 0.6442(2) 0.19135(12) 0.0185(5) Uani 1 1 d . . .
O6 O 0.26575(15) 0.7218(2) 0.32973(12) 0.0123(4) Uani 1 1 d . . .
O7 O 0.34801(17) 0.4941(3) 0.28395(14) 0.0216(5) Uani 1 1 d . . .
O8 O 0.21122(15) 0.5006(2) 0.37448(12) 0.0119(4) Uani 1 1 d . . .
O9 O 0.17100(16) 0.4001(2) 0.23946(12) 0.0129(4) Uani 1 1 d . . .
O90 O 0.9727(14) 0.8757(19) 0.2101(17) 0.153(19) Uani 0.303(13) 1 d P . 1
O90B O 0.9690(14) 0.752(3) 0.2071(16) 0.097(14) Uani 0.197(13) 1 d P . 2
N1A N 0.8623(6) 0.6975(6) 0.0469(5) 0.047(2) Uani 0.691(17) 1 d P A 1
H1A1 H 0.9046 0.6627 0.0243 0.071 Uiso 0.691(17) 1 calc PR A 1
H1A2 H 0.8060 0.6704 0.0234 0.071 Uiso 0.691(17) 1 calc PR A 1
H1A3 H 0.8735 0.6705 0.0945 0.071 Uiso 0.691(17) 1 calc PR A 1
N1B N 0.8981(12) 0.7267(13) 0.0988(13) 0.052(7) Uani 0.309(17) 1 d P A 2
H1B1 H 0.9409 0.6777 0.0835 0.078 Uiso 0.309(17) 1 calc PR A 2
H1B2 H 0.8501 0.6750 0.1023 0.078 Uiso 0.309(17) 1 calc PR A 2
H1B3 H 0.9225 0.7619 0.1437 0.078 Uiso 0.309(17) 1 calc PR A 2
C1 C 0.3840(2) 0.7783(3) 0.11120(17) 0.0121(6) Uani 1 1 d . . .
H1A H 0.3762 0.7344 0.1568 0.014 Uiso 1 1 calc R . .
H1B H 0.3871 0.7092 0.0745 0.014 Uiso 1 1 calc R . .
C2 C 0.0539(2) 0.2572(3) 0.14274(18) 0.0140(6) Uani 1 1 d . . .
H2A H 0.0505 0.2016 0.0987 0.017 Uiso 1 1 calc R . .
H2B H 0.0470 0.1990 0.1837 0.017 Uiso 1 1 calc R . .
C3 C -0.0261(2) 0.3533(3) 0.12749(18) 0.0140(6) Uani 1 1 d . . .
H3A H -0.0234 0.4107 0.1707 0.017 Uiso 1 1 calc R . .
H3B H -0.0221 0.4094 0.0850 0.017 Uiso 1 1 calc R . .
C4 C 0.8667(6) 0.8351(8) 0.0445(6) 0.090(3) Uani 1 1 d D . .
H4A H 0.8049 0.8732 0.0353 0.108 Uiso 1 1 calc R A 1
H4B H 0.8966 0.8636 0.0048 0.108 Uiso 1 1 calc R A 1
C5A C 0.9193(13) 0.877(2) 0.1158(10) 0.111(7) Uani 0.539(17) 1 d PDU A 1
H5A1 H 0.9811 0.8995 0.1114 0.166 Uiso 0.539(17) 1 calc PR A 1
H5A2 H 0.9219 0.8055 0.1514 0.166 Uiso 0.539(17) 1 calc PR A 1
H5A3 H 0.8905 0.9537 0.1326 0.166 Uiso 0.539(17) 1 calc PR A 1
C5B C 0.9400(10) 0.9208(12) 0.0456(10) 0.064(5) Uani 0.461(17) 1 d P A 2
H5B1 H 0.9501 0.9739 0.0905 0.096 Uiso 0.461(17) 1 calc PR A 2
H5B2 H 0.9261 0.9784 0.0026 0.096 Uiso 0.461(17) 1 calc PR A 2
H5B3 H 0.9948 0.8698 0.0446 0.096 Uiso 0.461(17) 1 calc PR A 2
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
V1 0.0104(3) 0.0081(2) 0.0068(2) 0.00130(17) 0.00233(18) 0.00043(17)
V2 0.0126(3) 0.0084(2) 0.0082(2) -0.00104(18) 0.00258(18) -0.00084(18)
P1 0.0131(4) 0.0072(3) 0.0065(3) 0.0012(3) 0.0023(3) 0.0004(3)
P2 0.0112(4) 0.0071(3) 0.0066(3) -0.0001(3) 0.0009(3) -0.0005(3)
O1 0.0132(11) 0.0097(10) 0.0145(11) 0.0011(8) 0.0011(8) -0.0003(8)
O2 0.0200(11) 0.0116(10) 0.0081(10) 0.0018(8) 0.0046(8) 0.0021(9)
O3 0.0130(11) 0.0155(11) 0.0247(13) 0.0044(9) 0.0038(9) 0.0014(9)
O4 0.0191(11) 0.0083(9) 0.0078(10) 0.0020(8) 0.0033(8) 0.0019(8)
O5 0.0373(15) 0.0097(10) 0.0079(10) 0.0007(8) 0.0038(10) -0.0028(10)
O6 0.0133(11) 0.0099(10) 0.0140(11) -0.0038(8) 0.0037(8) -0.0027(8)
O7 0.0173(12) 0.0224(12) 0.0254(13) -0.0086(10) 0.0056(10) 0.0008(10)
O8 0.0181(11) 0.0099(10) 0.0084(10) 0.0002(8) 0.0044(8) 0.0007(8)
O9 0.0203(12) 0.0111(10) 0.0077(10) -0.0013(8) 0.0037(8) -0.0044(9)
O90 0.09(2) 0.091(14) 0.33(5) -0.104(19) 0.16(3) -0.046(11)
O90B 0.047(13) 0.13(3) 0.13(2) -0.11(2) 0.052(14) -0.056(14)
N1A 0.079(5) 0.025(3) 0.044(5) -0.005(3) 0.028(4) -0.018(3)
N1B 0.052(10) 0.022(6) 0.099(18) -0.013(8) 0.053(11) -0.006(6)
C1 0.0121(14) 0.0112(13) 0.0126(14) 0.0025(11) 0.0019(11) 0.0015(11)
C2 0.0134(14) 0.0106(13) 0.0166(15) -0.0011(11) 0.0002(11) -0.0006(11)
C3 0.0133(15) 0.0113(14) 0.0163(15) 0.0014(12) 0.0009(11) 0.0002(11)
C4 0.094(6) 0.063(4) 0.133(8) -0.003(5) 0.069(6) 0.006(4)
C5A 0.102(10) 0.120(10) 0.109(10) -0.012(8) 0.019(8) -0.003(8)
C5B 0.057(8) 0.025(5) 0.112(14) -0.013(7) 0.024(8) -0.005(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
V1 O3 1.593(2) . ?
V1 O2 1.944(2) . ?
V1 O5 1.971(2) . ?
V1 O4 1.972(2) . ?
V1 O1 1.977(2) . ?
V2 O7 1.593(3) . ?
V2 O9 1.958(2) . ?
V2 O8 1.959(2) . ?
V2 O5 1.972(2) . ?
V2 O6 1.983(2) . ?
P1 O1 1.520(2) . ?
P1 O2 1.531(2) 7_565 ?
P1 O8 1.533(2) 4 ?
P1 C1 1.792(3) . ?
P2 O6 1.526(2) 4_545 ?
P2 O9 1.530(2) . ?
P2 O4 1.530(2) . ?
P2 C2 1.791(3) . ?
O2 P1 1.531(2) 7_565 ?
O6 P2 1.526(2) 4 ?
O8 P1 1.533(2) 4_545 ?
O90 O90 1.54(6) 2_755 ?
O90B O90B 1.67(6) 2_755 ?
N1A C4 1.406(9) . ?
N1A H1A1 0.9100 . ?
N1A H1A2 0.9100 . ?
N1A H1A3 0.9100 . ?
N1B C4 1.50(2) . ?
N1B H1B1 0.9100 . ?
N1B H1B2 0.9100 . ?
N1B H1B3 0.9100 . ?
C1 C3 1.530(4) 3 ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.533(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C1 1.530(4) 3_445 ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5B 1.407(15) . ?
C4 C5A 1.456(13) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5A H5A1 0.9800 . ?
C5A H5A2 0.9800 . ?
C5A H5A3 0.9800 . ?
C5B H5B1 0.9800 . ?
C5B H5B2 0.9800 . ?
C5B H5B3 0.9800 . ?
|
1101190.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/11/1101190.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101190
loop_
_publ_author_name
'Ouellette, Wayne'
'Yu, Ming Hui'
'O'Connor, Charles J.'
'Zubieta, Jon'
_publ_section_title
;
Structural Diversity of the Oxovanadium Organodiphosphonate System:
A Platform for the Design of Void Channels
;
_journal_issue 8
_journal_name_full 'Inorganic Chemistry'
_journal_page_first 3224
_journal_page_last 3239
_journal_paper_doi 10.1021/ic0517422
_journal_volume 45
_journal_year 2006
_chemical_formula_sum 'C6 H17 N O9 P2 V2'
_chemical_formula_weight 411.03
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_cell_angle_alpha 90.00
_cell_angle_beta 103.8350(10)
_cell_angle_gamma 90.00
_cell_formula_units_Z 8
_cell_length_a 15.4228(9)
_cell_length_b 10.2047(6)
_cell_length_c 18.7078(11)
_cell_measurement_temperature 90(2)
_cell_volume 2858.9(3)
_diffrn_ambient_temperature 90(2)
_exptl_crystal_density_diffrn 1.910
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
;
_cod_original_sg_symbol_H-M 'C 2/c'
_cod_database_code 1101190
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
V1 V 0.16434(2) 0.12191(3) 1.08617(2) 0.01086(11) Uani 1 1 d . . .
V2A V 0.24587(4) -0.05145(5) 0.78487(3) 0.01083(19) Uani 0.6719(19) 1 d P . 1
V2B V 0.18727(8) -0.08297(11) 0.78053(6) 0.0095(4) Uani 0.3281(19) 1 d P . 2
P1 P 0.20897(4) 0.11803(5) 0.92278(3) 0.01206(13) Uani 1 1 d . . .
P2 P 0.16486(4) 0.16431(5) 0.66595(3) 0.01312(13) Uani 1 1 d . . .
O1 O 0.20873(11) 0.29907(16) 1.07397(9) 0.0169(3) Uani 1 1 d . . .
O2 O 0.05895(12) 0.14660(18) 1.06552(12) 0.0248(4) Uani 1 1 d . . .
O3 O 0.21375(16) 0.1469(2) 1.19040(10) 0.0286(5) Uani 1 1 d . . .
O4 O 0.17016(11) -0.06951(15) 1.10343(9) 0.0144(3) Uani 1 1 d . . .
O5 O 0.20323(12) 0.06928(16) 0.99908(9) 0.0169(3) Uani 1 1 d . . .
O6 O 0.20899(12) -0.00534(15) 0.87631(9) 0.0156(3) Uani 1 1 d . . .
O7 O 0.26731(11) -0.22657(16) 0.83215(9) 0.0161(3) Uani 1 1 d . . .
O8A O 0.34256(18) 0.0063(3) 0.79112(16) 0.0178(8) Uani 0.583(6) 1 d P . 1
O8B O 0.0898(3) -0.1363(6) 0.7696(2) 0.0388(18) Uani 0.417(6) 1 d P . 2
O9 O 0.17724(16) 0.09530(18) 0.73993(10) 0.0275(4) Uani 1 1 d . . .
N1 N 0.12460(15) 0.8109(2) 0.95471(14) 0.0229(5) Uani 1 1 d . . .
H1A H 0.1475 0.8386 0.9168 0.034 Uiso 1 1 calc R . .
H1B H 0.1498 0.8573 0.9960 0.034 Uiso 1 1 calc R . .
H1C H 0.0644 0.8234 0.9431 0.034 Uiso 1 1 calc R . .
C1 C 0.11188(16) 0.2159(2) 0.88569(13) 0.0166(4) Uani 1 1 d . . .
H1D H 0.1099 0.2886 0.9203 0.020 Uiso 1 1 calc R . .
H1E H 0.1182 0.2551 0.8388 0.020 Uiso 1 1 calc R . .
C2 C 0.02267(16) 0.1416(2) 0.87133(14) 0.0179(5) Uani 1 1 d . . .
H2A H 0.0182 0.0812 0.8292 0.021 Uiso 1 1 calc R . .
H2B H 0.0202 0.0887 0.9151 0.021 Uiso 1 1 calc R . .
C3 C 0.05552(16) 0.2375(2) 0.64545(14) 0.0192(5) Uani 1 1 d . . .
H3A H 0.0503 0.2923 0.6879 0.023 Uiso 1 1 calc R . .
H3B H 0.0503 0.2964 0.6026 0.023 Uiso 1 1 calc R . .
C4 C 0.14445(19) 0.6685(3) 0.96835(17) 0.0268(6) Uani 1 1 d . . .
H4A H 0.1968 0.6447 0.9490 0.032 Uiso 1 1 calc R . .
H4B H 0.1601 0.6521 1.0221 0.032 Uiso 1 1 calc R . .
C5 C 0.0678(3) 0.5837(3) 0.9331(2) 0.0448(9) Uani 1 1 d . . .
H5A H 0.0136 0.6134 0.9481 0.054 Uiso 1 1 calc R . .
H5B H 0.0803 0.4923 0.9502 0.054 Uiso 1 1 calc R . .
C6 C 0.0509(5) 0.5879(6) 0.8508(3) 0.092(2) Uani 1 1 d . . .
H6A H 0.0457 0.6793 0.8342 0.139 Uiso 1 1 calc R . .
H6B H -0.0047 0.5413 0.8290 0.139 Uiso 1 1 calc R . .
H6C H 0.1006 0.5459 0.8354 0.139 Uiso 1 1 calc R . .
H3 H 0.220(3) 0.213(5) 1.195(2) 0.054(14) Uiso 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
V1 0.01451(19) 0.00810(18) 0.01080(19) 0.00083(12) 0.00470(14) 0.00025(13)
V2A 0.0136(4) 0.0091(3) 0.0104(3) 0.00103(19) 0.0041(2) 0.0013(2)
V2B 0.0129(8) 0.0067(5) 0.0090(5) -0.0005(4) 0.0030(4) 0.0003(4)
P1 0.0191(3) 0.0073(3) 0.0111(3) -0.00007(19) 0.0063(2) -0.0008(2)
P2 0.0221(3) 0.0072(3) 0.0109(3) -0.00090(19) 0.0057(2) -0.0003(2)
O1 0.0210(8) 0.0107(7) 0.0197(8) 0.0018(6) 0.0062(6) -0.0031(6)
O2 0.0170(8) 0.0176(8) 0.0416(11) 0.0053(8) 0.0108(8) 0.0030(7)
O3 0.0529(13) 0.0137(9) 0.0135(8) 0.0032(7) -0.0030(8) -0.0107(9)
O4 0.0223(8) 0.0091(7) 0.0126(7) 0.0020(6) 0.0056(6) 0.0008(6)
O5 0.0288(9) 0.0110(7) 0.0133(8) 0.0018(6) 0.0099(7) 0.0012(6)
O6 0.0260(9) 0.0091(7) 0.0132(7) -0.0012(6) 0.0076(6) -0.0007(6)
O7 0.0216(8) 0.0113(7) 0.0146(8) 0.0025(6) 0.0028(6) 0.0023(6)
O8A 0.0114(14) 0.0188(15) 0.0231(16) 0.0063(11) 0.0039(11) -0.0041(11)
O8B 0.022(2) 0.081(4) 0.012(2) -0.006(2) 0.0012(17) -0.038(3)
O9 0.0594(14) 0.0122(8) 0.0148(8) 0.0021(7) 0.0166(9) 0.0052(8)
N1 0.0207(10) 0.0143(10) 0.0344(12) 0.0011(9) 0.0077(9) -0.0004(8)
C1 0.0221(11) 0.0106(10) 0.0186(11) 0.0015(8) 0.0080(9) 0.0009(8)
C2 0.0213(12) 0.0113(10) 0.0219(12) 0.0015(9) 0.0068(9) 0.0014(9)
C3 0.0231(12) 0.0107(10) 0.0264(12) -0.0017(9) 0.0112(10) -0.0011(9)
C4 0.0329(14) 0.0157(12) 0.0336(14) 0.0023(10) 0.0115(12) 0.0062(10)
C5 0.047(2) 0.0164(13) 0.071(3) -0.0042(15) 0.0135(18) -0.0056(13)
C6 0.120(5) 0.069(3) 0.066(3) -0.027(3) -0.021(3) -0.024(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
V1 O2 1.5982(18) . ?
V1 O3 1.933(2) . ?
V1 O5 1.9417(17) . ?
V1 O1 1.9656(17) . ?
V1 O4 1.9785(16) . ?
V2A O8A 1.582(3) . ?
V2A O9 1.909(2) . ?
V2A O3 1.974(2) 6 ?
V2A O6 1.9842(17) . ?
V2A O7 1.9864(17) . ?
V2B O8B 1.566(4) . ?
V2B O6 1.9141(19) . ?
V2B O3 1.940(2) 6 ?
V2B O9 1.963(2) . ?
V2B O7 2.0084(19) . ?
P1 O1 1.5146(17) 7_557 ?
P1 O6 1.5299(16) . ?
P1 O5 1.5340(16) . ?
P1 C1 1.795(2) . ?
P2 O7 1.5225(17) 4_556 ?
P2 O9 1.5235(18) . ?
P2 O4 1.5350(16) 6 ?
P2 C3 1.800(3) . ?
O1 P1 1.5146(17) 7_557 ?
O3 V2B 1.940(2) 6_556 ?
O3 V2A 1.975(2) 6_556 ?
O3 H3 0.68(5) . ?
O4 P2 1.5351(16) 6_556 ?
O7 P2 1.5224(17) 4_546 ?
N1 C4 1.494(3) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 H1C 0.9100 . ?
C1 C2 1.537(3) . ?
C1 H1D 0.9900 . ?
C1 H1E 0.9900 . ?
C2 C3 1.526(3) 2_556 ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C2 1.526(3) 2_556 ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.486(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.500(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
|
1101191.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/11/1101191.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101191
loop_
_publ_author_name
'Ouellette, Wayne'
'Yu, Ming Hui'
'O'Connor, Charles J.'
'Zubieta, Jon'
_publ_section_title
;
Structural Diversity of the Oxovanadium Organodiphosphonate System:
A Platform for the Design of Void Channels
;
_journal_issue 8
_journal_name_full 'Inorganic Chemistry'
_journal_page_first 3224
_journal_page_last 3239
_journal_paper_doi 10.1021/ic0517422
_journal_volume 45
_journal_year 2006
_chemical_formula_sum 'C7 H19.5 N O9 P2 V2'
_chemical_formula_weight 425.56
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_cell_angle_alpha 90.00
_cell_angle_beta 103.2520(10)
_cell_angle_gamma 90.00
_cell_formula_units_Z 8
_cell_length_a 15.2768(8)
_cell_length_b 10.2216(6)
_cell_length_c 18.6279(10)
_cell_measurement_temperature 90(2)
_cell_volume 2831.4(3)
_diffrn_ambient_temperature 90(2)
_exptl_crystal_density_diffrn 1.997
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
;
_cod_original_sg_symbol_H-M 'C 2/c'
_cod_original_formula_sum 'C7 H19.50 N O9 P2 V2'
_cod_database_code 1101191
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
V1 V 0.74870(4) 0.04535(6) 0.21455(3) 0.00863(17) Uani 1 1 d . . .
V2 V 0.83739(4) 0.11735(6) 0.41440(3) 0.00862(16) Uani 1 1 d . . .
P1 P 0.83634(6) -0.16810(9) 0.33474(5) 0.0082(2) Uani 1 1 d . . .
P2 P 0.71187(6) 0.37985(9) 0.42286(5) 0.0085(2) Uani 1 1 d . . .
O1 O 0.73201(18) 0.2215(3) 0.16855(15) 0.0123(5) Uani 1 1 d . . .
O2 O 0.79047(19) 0.0028(3) 0.12522(14) 0.0111(5) Uani 1 1 d . . .
O3 O 0.8261(2) -0.1005(3) 0.26011(15) 0.0131(5) Uani 1 1 d . . .
O4 O 0.6499(2) -0.0089(3) 0.20979(17) 0.0193(6) Uani 1 1 d . . .
O5 O 0.7907(2) 0.1422(3) 0.30808(17) 0.0172(6) Uani 1 1 d . . .
O6 O 0.82654(19) -0.0730(3) 0.39591(14) 0.0114(5) Uani 1 1 d . . .
O7 O 0.79516(18) 0.2982(3) 0.42318(15) 0.0120(5) Uani 1 1 d . . .
O8 O 0.79221(19) 0.0713(3) 0.50033(15) 0.0127(5) Uani 1 1 d . . .
O9 O 0.94393(19) 0.1390(3) 0.43602(17) 0.0165(6) Uani 1 1 d . . .
N1 N 0.0000 0.1793(11) 0.2500 0.088(4) Uani 1 2 d S . .
H1A H 0.0402 0.1275 0.2330 0.106 Uiso 0.50 1 calc PR . .
H1B H -0.0402 0.1275 0.2670 0.106 Uiso 0.50 1 calc PR . .
N2A N 0.0672(10) 0.4250(13) 0.4637(8) 0.022(4) Uani 0.277(11) 1 d P A 1
H2A1 H 0.0178 0.3802 0.4696 0.032 Uiso 0.277(11) 1 calc PR A 1
H2A2 H 0.0524 0.4750 0.4222 0.032 Uiso 0.277(11) 1 calc PR A 1
H2A3 H 0.0873 0.4775 0.5035 0.032 Uiso 0.277(11) 1 calc PR A 1
N2B N 0.0867(11) 0.4069(15) 0.3918(9) 0.016(4) Uani 0.223(11) 1 d PU A 2
H2B1 H 0.1200 0.4139 0.3572 0.024 Uiso 0.223(11) 1 calc PR A 2
H2B2 H 0.0742 0.4882 0.4067 0.024 Uiso 0.223(11) 1 calc PR A 2
H2B3 H 0.0344 0.3644 0.3721 0.024 Uiso 0.223(11) 1 calc PR A 2
C1 C 0.9462(3) -0.2397(4) 0.3568(2) 0.0129(7) Uani 1 1 d . . .
H1C H 0.9507 -0.2962 0.4007 0.015 Uiso 1 1 calc R . .
H1D H 0.9523 -0.2969 0.3153 0.015 Uiso 1 1 calc R . .
C2 C 0.6144(3) 0.2809(4) 0.3883(2) 0.0114(7) Uani 1 1 d . . .
H2A H 0.6212 0.2378 0.3423 0.014 Uiso 1 1 calc R . .
H2B H 0.6119 0.2113 0.4247 0.014 Uiso 1 1 calc R . .
C3 C 0.5253(3) 0.3556(4) 0.3723(2) 0.0128(7) Uani 1 1 d . . .
H3A H 0.5222 0.4110 0.4153 0.015 Uiso 1 1 calc R . .
H3B H 0.5219 0.4134 0.3292 0.015 Uiso 1 1 calc R . .
C4 C 0.0520(9) 0.2859(14) 0.3140(7) 0.102(4) Uani 1 1 d U . .
H4A H 0.1008 0.3289 0.2957 0.123 Uiso 1 1 calc R . .
H4B H 0.0084 0.3545 0.3197 0.123 Uiso 1 1 calc R . .
C5 C 0.0927(7) 0.2273(11) 0.3905(5) 0.073(2) Uani 1 1 d . . .
H5A H 0.1204 0.2971 0.4242 0.109 Uiso 1 1 calc R . .
H5B H 0.1384 0.1623 0.3863 0.109 Uiso 1 1 calc R . .
H5C H 0.0451 0.1852 0.4097 0.109 Uiso 1 1 calc R . .
C6 C 0.1387(5) 0.3314(7) 0.4568(4) 0.0503(17) Uani 1 1 d . . .
H6A H 0.1528 0.3541 0.4090 0.060 Uiso 1 1 calc R A 1
H6B H 0.1916 0.3600 0.4949 0.060 Uiso 1 1 calc R A 1
C7 C 0.1434(8) 0.1945(9) 0.4593(5) 0.079(3) Uani 1 1 d . A .
H7A H 0.1692 0.1662 0.5100 0.118 Uiso 1 1 calc R . .
H7B H 0.1814 0.1637 0.4269 0.118 Uiso 1 1 calc R . .
H7C H 0.0828 0.1579 0.4427 0.118 Uiso 1 1 calc R . .
H5 H 0.788(4) 0.200(7) 0.303(4) 0.025(19) Uiso 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
V1 0.0111(3) 0.0086(3) 0.0067(3) 0.0010(2) 0.0032(2) 0.0008(2)
V2 0.0097(3) 0.0096(3) 0.0070(3) -0.0010(2) 0.0029(2) -0.0002(2)
P1 0.0099(4) 0.0086(4) 0.0060(4) 0.0001(3) 0.0016(3) 0.0003(3)
P2 0.0118(4) 0.0081(4) 0.0062(4) -0.0007(3) 0.0033(3) -0.0004(3)
O1 0.0137(13) 0.0103(13) 0.0138(13) 0.0023(10) 0.0046(10) 0.0013(10)
O2 0.0170(13) 0.0094(12) 0.0084(12) -0.0017(10) 0.0057(10) -0.0008(10)
O3 0.0199(14) 0.0115(12) 0.0088(12) 0.0007(10) 0.0051(10) 0.0050(11)
O4 0.0171(14) 0.0211(15) 0.0206(15) 0.0045(12) 0.0064(12) -0.0009(12)
O5 0.0325(18) 0.0094(14) 0.0091(13) -0.0003(11) 0.0037(12) 0.0036(13)
O6 0.0185(13) 0.0093(12) 0.0067(11) -0.0014(10) 0.0038(10) -0.0003(10)
O7 0.0129(12) 0.0110(13) 0.0121(12) -0.0014(10) 0.0026(10) 0.0009(10)
O8 0.0180(13) 0.0153(13) 0.0067(12) -0.0018(10) 0.0065(10) -0.0017(11)
O9 0.0131(13) 0.0151(14) 0.0222(15) -0.0031(11) 0.0058(11) -0.0003(11)
N1 0.123(10) 0.050(6) 0.123(10) 0.000 0.093(9) 0.000
N2A 0.028(7) 0.012(6) 0.027(7) 0.002(5) 0.011(6) -0.016(5)
N2B 0.020(5) 0.011(5) 0.014(5) 0.003(4) 0.001(4) -0.004(4)
C1 0.0133(17) 0.0111(17) 0.0132(17) -0.0008(14) 0.0008(14) -0.0008(14)
C2 0.0133(17) 0.0101(16) 0.0107(16) -0.0026(13) 0.0025(13) -0.0011(13)
C3 0.0111(17) 0.0117(17) 0.0141(17) 0.0003(14) -0.0001(13) 0.0000(14)
C4 0.098(7) 0.099(7) 0.115(8) 0.010(6) 0.032(6) 0.003(6)
C5 0.079(6) 0.076(6) 0.065(5) 0.008(5) 0.020(5) -0.006(5)
C6 0.052(4) 0.052(4) 0.051(4) -0.002(3) 0.020(3) -0.012(3)
C7 0.142(10) 0.051(5) 0.055(5) -0.001(4) 0.047(6) -0.001(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
V1 O4 1.591(3) . ?
V1 O2 1.963(3) . ?
V1 O3 1.970(3) . ?
V1 O5 1.979(3) . ?
V1 O1 1.985(3) . ?
V2 O9 1.600(3) . ?
V2 O8 1.941(3) . ?
V2 O5 1.962(3) . ?
V2 O6 1.977(3) . ?
V2 O7 1.977(3) . ?
P1 O3 1.528(3) . ?
P1 O1 1.529(3) 4_645 ?
P1 O6 1.531(3) . ?
P1 C1 1.790(4) . ?
P2 O7 1.521(3) . ?
P2 O8 1.530(3) 7_656 ?
P2 O2 1.539(3) 4_655 ?
P2 C2 1.793(4) . ?
O1 P1 1.529(3) 4_655 ?
O2 P2 1.539(3) 4_645 ?
O8 P2 1.530(3) 7_656 ?
N1 C4 1.675(15) 2 ?
N1 C4 1.675(15) . ?
N2A C6 1.481(17) . ?
N2B C6 1.500(17) . ?
C1 C3 1.528(5) 3_545 ?
C2 C3 1.529(5) . ?
C3 C1 1.528(5) 3_455 ?
C4 C5 1.538(15) . ?
C6 C7 1.401(12) . ?
|
1101192.cif | #------------------------------------------------------------------------------
#$Date: 2016-01-28 12:58:41 +0200 (Thu, 28 Jan 2016) $
#$Revision: 175229 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/11/1101192.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101192
loop_
_publ_author_name
'Ouellette, Wayne'
'Yu, Ming Hui'
'O'Connor, Charles J.'
'Zubieta, Jon'
_publ_section_title
;
Structural Diversity of the Oxovanadium Organodiphosphonate System:
A Platform for the Design of Void Channels
;
_journal_issue 8
_journal_name_full 'Inorganic Chemistry'
_journal_page_first 3224
_journal_page_last 3239
_journal_paper_doi 10.1021/ic0517422
_journal_volume 45
_journal_year 2006
_chemical_formula_sum 'C12 H32.75 N2 O18.75 P4 V4'
_chemical_formula_weight 832.79
_space_group_IT_number 36
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_Hall 'C 2c -2'
_symmetry_space_group_name_H-M 'C m c 21'
_cell_angle_alpha 90.00
_cell_angle_beta 90.00
_cell_angle_gamma 90.00
_cell_formula_units_Z 8
_cell_length_a 30.947(2)
_cell_length_b 10.6168(8)
_cell_length_c 18.6040(14)
_cell_measurement_temperature 90(2)
_cell_volume 6112.5(8)
_diffrn_ambient_temperature 90(2)
_exptl_crystal_density_diffrn 1.810
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
;
_cod_database_code 1101192
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, z+1/2'
'-x, y, z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
V1 V 0.16985(4) 0.94918(10) 1.26464(8) 0.0393(3) Uani 1 1 d . . .
V2 V 0.16695(5) 0.90260(10) 1.06622(8) 0.0410(3) Uani 1 1 d . . .
V3 V 0.16085(3) 0.59298(9) 0.87097(8) 0.0253(2) Uani 1 1 d . . .
V4 V 0.12799(6) 0.56114(11) 0.68111(8) 0.0584(5) Uani 1 1 d . . .
P1 P 0.12172(6) 1.13660(15) 1.15108(10) 0.0299(3) Uani 1 1 d D . .
P2 P 0.13140(7) 0.62157(16) 1.04051(10) 0.0377(5) Uani 1 1 d . . .
P3 P 0.13341(5) 0.88512(14) 0.89867(9) 0.0258(3) Uani 1 1 d . . .
P4 P 0.13269(8) 0.32954(17) 0.79331(11) 0.0476(6) Uani 1 1 d . . .
O1 O 0.14389(16) 0.9954(4) 1.3578(2) 0.0342(10) Uani 1 1 d . . .
O2 O 0.1670(2) 0.7757(4) 1.3049(3) 0.0511(15) Uani 1 1 d . . .
O3 O 0.21949(19) 0.9886(7) 1.2706(4) 0.0669(17) Uani 1 1 d . . .
O4 O 0.1385(2) 1.0919(5) 1.2236(2) 0.0510(16) Uani 1 1 d . A .
O5 O 0.1613(3) 0.8666(6) 1.1701(3) 0.067(3) Uani 1 1 d . . .
O6 O 0.1374(2) 1.0590(5) 1.0875(3) 0.0616(19) Uani 1 1 d . A .
O7 O 0.2146(2) 0.9430(6) 1.0475(4) 0.0672(17) Uani 1 1 d . . .
O8 O 0.13163(19) 0.9128(4) 0.9791(2) 0.0395(12) Uani 1 1 d . . .
O9 O 0.16641(18) 0.7169(4) 1.0582(3) 0.0421(12) Uani 1 1 d . . .
O10 O 0.1373(2) 0.4985(5) 1.0817(2) 0.0494(14) Uani 1 1 d . . .
O11 O 0.12986(18) 0.5873(5) 0.9609(2) 0.0420(13) Uani 1 1 d . . .
O12 O 0.16617(14) 0.7814(3) 0.8809(2) 0.0271(9) Uani 1 1 d . . .
O13 O 0.20980(17) 0.5549(5) 0.8821(4) 0.0668(19) Uani 1 1 d . . .
O14 O 0.1347(2) 0.4235(5) 0.8550(3) 0.0510(15) Uani 1 1 d . . .
O15 O 0.1478(2) 0.6334(5) 0.7723(3) 0.0457(13) Uani 1 1 d . . .
O16 O 0.1388(2) 0.3891(4) 0.7202(3) 0.0513(16) Uani 1 1 d . . .
O17 O 0.1346(2) 0.7300(4) 0.6370(3) 0.0510(15) Uani 1 1 d . . .
O18 O 0.0755(2) 0.5613(6) 0.6903(3) 0.0709(18) Uani 1 1 d . . .
O90 O 0.2093(3) 0.5581(8) 0.6705(5) 0.068(2) Uani 0.75 1 d P . .
N1 N 0.1551(2) 0.2792(8) 0.9852(4) 0.065(2) Uani 1 1 d . . .
H1A H 0.1479 0.3308 0.9495 0.097 Uiso 1 1 calc R . .
H1B H 0.1396 0.2984 1.0241 0.097 Uiso 1 1 calc R . .
H1C H 0.1496 0.2000 0.9723 0.097 Uiso 1 1 calc R . .
N2 N 0.2412(2) 0.2994(6) 0.8872(5) 0.067(2) Uani 1 1 d . . .
H2A H 0.2314 0.3779 0.8910 0.100 Uiso 1 1 calc R . .
H2B H 0.2281 0.2611 0.8506 0.100 Uiso 1 1 calc R . .
H2C H 0.2696 0.3008 0.8795 0.100 Uiso 1 1 calc R . .
C1A C 0.0646(2) 1.159(3) 1.1505(17) 0.064(8) Uani 0.46(4) 1 d PD A 1
H1A1 H 0.0580 1.2184 1.1885 0.076 Uiso 0.46(4) 1 calc PR A 1
H1A2 H 0.0575 1.2001 1.1055 0.076 Uiso 0.46(4) 1 calc PR A 1
C1B C 0.0664(4) 1.091(4) 1.1583(14) 0.123(14) Uani 0.54(4) 1 d PD A 2
H1B1 H 0.0650 1.0002 1.1610 0.147 Uiso 0.54(4) 1 calc PR A 2
H1B2 H 0.0550 1.1245 1.2030 0.147 Uiso 0.54(4) 1 calc PR A 2
C2A C 0.0331(9) 1.049(3) 1.1589(17) 0.097(16) Uani 0.35(3) 1 d PD A 1
H2A1 H 0.0179 1.0572 1.2043 0.116 Uiso 0.35(3) 1 calc PR A 1
H2A2 H 0.0494 0.9707 1.1604 0.116 Uiso 0.35(3) 1 calc PR A 1
C2B C 0.0375(5) 1.136(2) 1.0968(14) 0.20(2) Uani 0.65(3) 1 d PD A 2
H2B1 H 0.0527 1.1326 1.0512 0.235 Uiso 0.65(3) 1 calc PR A 2
H2B2 H 0.0272 1.2207 1.1050 0.235 Uiso 0.65(3) 1 calc PR A 2
C3 C 0.0000 1.041(2) 1.0980(18) 0.22(2) Uani 1 2 d SD . .
H3A H 0.0000 1.1134 1.0658 0.267 Uiso 1 2 calc SR A 1
H3B H 0.0000 0.9625 1.0717 0.267 Uiso 1 2 calc SR A 1
C4 C 0.0803(3) 0.6846(7) 1.0650(4) 0.057(2) Uani 1 1 d . . .
H4A H 0.0800 0.6962 1.1168 0.068 Uiso 1 1 calc R . .
H4B H 0.0777 0.7674 1.0434 0.068 Uiso 1 1 calc R . .
C5 C 0.0409(3) 0.6093(8) 1.0448(5) 0.057(2) Uani 1 1 d . . .
H5A H 0.0406 0.5975 0.9931 0.068 Uiso 1 1 calc R . .
H5B H 0.0427 0.5268 1.0670 0.068 Uiso 1 1 calc R . .
C6 C 0.0000 0.6709(12) 1.0673(6) 0.057(3) Uani 1 2 d S . .
H6A H 0.0000 0.6768 1.1193 0.069 Uiso 1 2 calc SR . .
H6B H 0.0000 0.7562 1.0486 0.069 Uiso 1 2 calc SR . .
C7 C 0.08128(19) 0.8268(6) 0.8734(4) 0.0325(13) Uani 1 1 d . . .
H7A H 0.0816 0.8115 0.8220 0.039 Uiso 1 1 calc R . .
H7B H 0.0771 0.7462 0.8969 0.039 Uiso 1 1 calc R . .
C8 C 0.0416(2) 0.9106(7) 0.8907(5) 0.0452(18) Uani 1 1 d . . .
H8A H 0.0414 0.9309 0.9415 0.054 Uiso 1 1 calc R . .
H8B H 0.0436 0.9888 0.8639 0.054 Uiso 1 1 calc R . .
C9 C 0.0000 0.8418(10) 0.8706(6) 0.043(2) Uani 1 2 d S . .
H9A H 0.0000 0.8271 0.8192 0.051 Uiso 1 2 calc SR . .
H9B H 0.0000 0.7602 0.8941 0.051 Uiso 1 2 calc SR . .
C10 C 0.0822(3) 0.2539(7) 0.7979(5) 0.059(2) Uani 1 1 d . . .
H10A H 0.0805 0.1952 0.7580 0.071 Uiso 1 1 calc R . .
H10B H 0.0817 0.2045 0.8417 0.071 Uiso 1 1 calc R . .
C11 C 0.0409(4) 0.3363(8) 0.7965(6) 0.073(3) Uani 1 1 d . . .
H11A H 0.0421 0.3964 0.8357 0.088 Uiso 1 1 calc R . .
H11B H 0.0401 0.3834 0.7518 0.088 Uiso 1 1 calc R . .
C12 C 0.0000 0.2602(13) 0.8030(9) 0.076(4) Uani 1 2 d S . .
H12A H 0.0000 0.2179 0.8492 0.091 Uiso 1 2 calc SR . .
H12B H 0.0000 0.1958 0.7660 0.091 Uiso 1 2 calc SR . .
C13 C 0.2020(3) 0.2931(10) 1.0016(8) 0.090(4) Uani 1 1 d . . .
H13A H 0.2089 0.3822 1.0012 0.108 Uiso 1 1 calc R . .
H13B H 0.2069 0.2629 1.0502 0.108 Uiso 1 1 calc R . .
C14 C 0.2320(3) 0.2298(9) 0.9548(5) 0.065(3) Uani 1 1 d . . .
H14A H 0.2204 0.1476 0.9428 0.077 Uiso 1 1 calc R . .
H14B H 0.2589 0.2169 0.9805 0.077 Uiso 1 1 calc R . .
H15' H 0.161(3) 0.705(9) 0.766(6) 0.08(3) Uiso 1 1 d . . .
H5' H 0.172(2) 0.831(6) 1.169(4) 0.000(17) Uiso 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
V1 0.0764(9) 0.0282(5) 0.0132(4) 0.0006(4) -0.0048(5) 0.0148(5)
V2 0.0795(10) 0.0288(5) 0.0147(5) -0.0020(4) -0.0097(5) 0.0043(6)
V3 0.0319(5) 0.0258(5) 0.0184(5) 0.0021(4) 0.0027(4) 0.0016(4)
V4 0.1391(16) 0.0252(6) 0.0109(5) -0.0011(4) 0.0001(7) -0.0069(7)
P1 0.0448(9) 0.0282(8) 0.0168(7) 0.0019(6) -0.0067(6) -0.0024(7)
P2 0.0756(14) 0.0285(8) 0.0090(7) 0.0012(6) 0.0032(8) 0.0056(8)
P3 0.0439(10) 0.0224(7) 0.0112(7) 0.0005(5) -0.0053(6) 0.0020(6)
P4 0.1022(17) 0.0276(8) 0.0128(7) -0.0007(6) -0.0013(9) -0.0194(9)
O1 0.065(3) 0.022(2) 0.0153(19) -0.0029(17) -0.0001(19) -0.003(2)
O2 0.106(5) 0.028(2) 0.018(2) -0.0002(19) -0.003(2) 0.013(3)
O3 0.052(4) 0.095(5) 0.053(3) 0.008(4) -0.004(3) 0.017(3)
O4 0.106(5) 0.037(3) 0.011(2) 0.0034(19) -0.005(2) 0.025(3)
O5 0.154(8) 0.031(3) 0.015(3) 0.002(2) -0.006(3) 0.042(4)
O6 0.141(6) 0.031(3) 0.013(2) -0.003(2) -0.009(3) 0.025(3)
O7 0.066(4) 0.066(4) 0.070(4) 0.007(3) -0.012(3) -0.019(3)
O8 0.074(4) 0.036(2) 0.009(2) 0.0008(18) -0.008(2) 0.011(2)
O9 0.073(4) 0.033(2) 0.021(2) -0.001(2) -0.007(2) 0.008(2)
O10 0.102(5) 0.029(2) 0.017(2) 0.0019(19) 0.005(2) 0.007(3)
O11 0.070(4) 0.044(3) 0.012(2) -0.004(2) 0.008(2) -0.004(2)
O12 0.041(3) 0.0179(18) 0.022(2) -0.0006(17) -0.0062(18) -0.0057(16)
O13 0.036(3) 0.053(3) 0.111(6) 0.027(4) 0.000(3) 0.012(2)
O14 0.100(5) 0.031(3) 0.022(2) -0.007(2) 0.009(3) -0.022(3)
O15 0.085(4) 0.033(3) 0.019(2) -0.002(2) -0.001(2) -0.012(3)
O16 0.118(5) 0.021(2) 0.015(2) -0.0005(18) 0.006(3) -0.006(2)
O17 0.109(5) 0.027(2) 0.017(2) 0.0003(18) 0.011(3) 0.002(3)
O18 0.090(5) 0.069(4) 0.054(4) 0.002(3) 0.000(3) -0.020(4)
O90 0.082(6) 0.075(6) 0.046(4) 0.019(4) 0.003(4) -0.006(5)
N1 0.064(5) 0.095(6) 0.035(4) 0.016(4) 0.012(3) 0.014(4)
N2 0.046(4) 0.056(4) 0.098(6) 0.019(4) 0.014(4) 0.012(3)
C1A 0.059(14) 0.053(14) 0.078(16) -0.017(12) 0.019(12) -0.031(10)
C1B 0.11(2) 0.15(3) 0.11(2) -0.01(2) -0.023(17) -0.11(2)
C2A 0.10(3) 0.11(3) 0.08(3) -0.01(2) -0.01(2) 0.04(2)
C2B 0.035(10) 0.41(6) 0.14(3) -0.11(4) -0.020(12) 0.032(19)
C3 0.047(10) 0.19(3) 0.43(6) -0.20(3) 0.000 0.000
C4 0.098(7) 0.048(4) 0.024(3) 0.006(3) 0.019(4) 0.000(4)
C5 0.077(6) 0.054(5) 0.039(4) 0.007(4) -0.004(4) 0.012(4)
C6 0.075(9) 0.065(7) 0.031(5) 0.003(6) 0.000 0.000
C7 0.033(3) 0.039(3) 0.026(3) -0.003(3) 0.000(3) -0.004(3)
C8 0.048(4) 0.042(4) 0.046(5) 0.002(3) 0.000(3) 0.001(3)
C9 0.029(5) 0.051(6) 0.048(6) 0.002(5) 0.000 0.000
C10 0.095(7) 0.035(4) 0.047(4) 0.002(4) -0.001(5) -0.014(4)
C11 0.122(9) 0.045(5) 0.052(5) 0.003(4) -0.002(6) -0.012(5)
C12 0.102(12) 0.055(7) 0.070(9) -0.003(7) 0.000 0.000
C13 0.059(7) 0.075(7) 0.137(11) 0.024(7) -0.007(7) 0.014(5)
C14 0.050(5) 0.068(6) 0.076(7) 0.009(5) 0.005(4) 0.019(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
V1 O3 1.596(6) . ?
V1 O4 1.954(5) . ?
V1 O1 1.972(5) . ?
V1 O5 1.982(6) . ?
V1 O2 1.990(5) . ?
V2 O7 1.575(7) . ?
V2 O6 1.936(5) . ?
V2 O8 1.958(5) . ?
V2 O9 1.977(5) . ?
V2 O5 1.978(6) . ?
V2 H5' 2.07(7) . ?
V3 O13 1.581(5) . ?
V3 O15 1.929(5) . ?
V3 O11 1.930(5) . ?
V3 O14 1.995(5) . ?
V3 O12 2.015(4) . ?
V4 O18 1.633(8) . ?
V4 O15 1.959(5) . ?
V4 O10 1.975(5) 3_564 ?
V4 O17 1.982(5) . ?
V4 O16 1.995(5) . ?
P1 O17 1.495(5) 3_575 ?
P1 O6 1.521(5) . ?
P1 O4 1.522(5) . ?
P1 C1B 1.783(5) . ?
P1 C1A 1.785(5) . ?
P2 O9 1.519(6) . ?
P2 O11 1.526(4) . ?
P2 O10 1.526(5) . ?
P2 C4 1.777(9) . ?
P3 O1 1.514(5) 3_574 ?
P3 O8 1.525(4) . ?
P3 O12 1.533(4) . ?
P3 C7 1.790(6) . ?
P4 O16 1.512(5) . ?
P4 O14 1.522(5) . ?
P4 O2 1.556(6) 3_564 ?
P4 C10 1.758(9) . ?
O1 P3 1.514(5) 3_575 ?
O2 P4 1.557(6) 3_565 ?
O5 H5' 0.51(6) . ?
O10 V4 1.975(5) 3_565 ?
O17 P1 1.495(5) 3_574 ?
N1 C13 1.493(13) . ?
N2 C14 1.486(12) . ?
C1A C2A 1.530(2) . ?
C1B C2B 1.528(5) . ?
C2A C3 1.530(2) . ?
C3 C2A 1.530(2) 4 ?
C3 C2B 1.531(5) 4 ?
C4 C5 1.505(12) . ?
C5 C6 1.486(11) . ?
C6 C5 1.486(11) 4 ?
C7 C8 1.549(9) . ?
C8 C9 1.528(9) . ?
C9 C8 1.528(9) 4 ?
C10 C11 1.551(14) . ?
C11 C12 1.506(12) . ?
C12 C11 1.506(12) 4 ?
C13 C14 1.439(14) . ?
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